4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline

C101H92ClF13N16 — CID 157491230

IUPAC4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
SMILESCc1c(F)c(F)cc2[nH]c([C@@H](C3CC3)N3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.Fc1ccc2nccc(C3CCN(C(c4nc5c(F)c(F)c(F)cc5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCN(C(c4nc5c(F)cc(F)c(F)c5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCN([C@@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C26H25F3N4.C25H23ClF2N4.2C25H22F4N4/c1-14-23(29)20(28)13-22-24(14)32-26(31-22)25(16-2-3-16)33-10-7-15(8-11-33)18-6-9-30-21-5-4-17(27)12-19(18)21;26-19-12-22-23(13-20(19)28)31-25(30-22)24(15-1-2-15)32-9-6-14(7-10-32)17-5-8-29-21-4-3-16(27)11-18(17)21;26-15-3-4-20-17(11-15)16(5-8-30-20)13-6-9-33(10-7-13)24(14-1-2-14)25-31-22-19(28)12-18(27)21(29)23(22)32-25;26-15-3-4-19-17(11-15)16(5-8-30-19)13-6-9-33(10-7-13)24(14-1-2-14)25-31-20-12-18(27)21(28)22(29)23(20)32-25/h4-6,9,12-13,15-16,25H,2-3,7-8,10-11H2,1H3,(H,31,32);3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31);2*3-5,8,11-14,24H,1-2,6-7,9-10H2,(H,31,32)/t25-;24-;;/m11../s1
InChIKeyBXHLSBJTGPEGFM-BZKGNKSUSA-N
MW1812.39 g/mol
LogP24.54
Rot. Bonds16

About 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 157491230) has the molecular formula C101H92ClF13N16 and a molecular weight of 1812.39 g/mol. Its IUPAC name is 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID157491230
Molecular FormulaC101H92ClF13N16
Molecular Weight1812.39 g/mol
Exact Mass1810.72
IUPAC Name4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
SMILESCc1c(F)c(F)cc2[nH]c([C@@H](C3CC3)N3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.Fc1ccc2nccc(C3CCN(C(c4nc5c(F)c(F)c(F)cc5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCN(C(c4nc5c(F)cc(F)c(F)c5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCN([C@@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C26H25F3N4.C25H23ClF2N4.2C25H22F4N4/c1-14-23(29)20(28)13-22-24(14)32-26(31-22)25(16-2-3-16)33-10-7-15(8-11-33)18-6-9-30-21-5-4-17(27)12-19(18)21;26-19-12-22-23(13-20(19)28)31-25(30-22)24(15-1-2-15)32-9-6-14(7-10-32)17-5-8-29-21-4-3-16(27)11-18(17)21;26-15-3-4-20-17(11-15)16(5-8-30-20)13-6-9-33(10-7-13)24(14-1-2-14)25-31-22-19(28)12-18(27)21(29)23(22)32-25;26-15-3-4-19-17(11-15)16(5-8-30-19)13-6-9-33(10-7-13)24(14-1-2-14)25-31-20-12-18(27)21(28)22(29)23(20)32-25/h4-6,9,12-13,15-16,25H,2-3,7-8,10-11H2,1H3,(H,31,32);3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31);2*3-5,8,11-14,24H,1-2,6-7,9-10H2,(H,31,32)/t25-;24-;;/m11../s1
InChIKeyBXHLSBJTGPEGFM-BZKGNKSUSA-N
XLogP24.54
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.39
LogP ≤ 524.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline with MolForge

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Related Compounds

2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; pyrazine; ruthenium(2+); ruthenium(3+); trihexafluorophosphate
CID 11980901
2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole
CID 69042090
1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 91498712
4-(3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrol-5-yl)-2-[[7-[[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-yl]amino]methyl]-1,5-naphthyridin-3-yl]methyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 123788773
4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138633877
4-[1-[(1S)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138633906
4-[1-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138644148
4-[1-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
CID 138664017
4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138664229
4-[1-[(R)-(6-chloro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138664233
4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
CID 138664292
4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138664300

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline (CID 157491230) is 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline is Cc1c(F)c(F)cc2[nH]c([C@@H](C3CC3)N3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.Fc1ccc2nccc(C3CCN(C(c4nc5c(F)c(F)c(F)cc5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCN(C(c4nc5c(F)cc(F)c(F)c5[nH]4)C4CC4)CC3)c2c1.Fc1ccc2nccc(C3CCN([C@@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1.
What is the InChIKey of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is BXHLSBJTGPEGFM-BZKGNKSUSA-N. The full InChI is InChI=1S/C26H25F3N4.C25H23ClF2N4.2C25H22F4N4/c1-14-23(29)20(28)13-22-24(14)32-26(31-22)25(16-2-3-16)33-10-7-15(8-11-33)18-6-9-30-21-5-4-17(27)12-19(18)21;26-19-12-22-23(13-20(19)28)31-25(30-22)24(15-1-2-15)32-9-6-14(7-10-32)17-5-8-29-21-4-3-16(27)11-18(17)21;26-15-3-4-20-17(11-15)16(5-8-30-20)13-6-9-33(10-7-13)24(14-1-2-14)25-31-22-19(28)12-18(27)21(29)23(22)32-25;26-15-3-4-19-17(11-15)16(5-8-30-19)13-6-9-33(10-7-13)24(14-1-2-14)25-31-20-12-18(27)21(28)22(29)23(20)32-25/h4-6,9,12-13,15-16,25H,2-3,7-8,10-11H2,1H3,(H,31,32);3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31);2*3-5,8,11-14,24H,1-2,6-7,9-10H2,(H,31,32)/t25-;24-;;/m11../s1.
What are the key properties of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 1812.39 g/mol, XLogP of 24.54, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 157491230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).