4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline

C25H23F3N4 — CID 155165417

IUPAC4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN(C(c4nc5cc(F)c(F)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C25H23F3N4/c26-16-3-4-21-18(11-16)17(5-8-29-21)14-6-9-32(10-7-14)24(15-1-2-15)25-30-22-12-19(27)20(28)13-23(22)31-25/h3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31)
InChIKeyKJFBGFDGZROZGS-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.86
Rot. Bonds4

About 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 155165417) has the molecular formula C25H23F3N4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID155165417
Molecular FormulaC25H23F3N4
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN(C(c4nc5cc(F)c(F)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C25H23F3N4/c26-16-3-4-21-18(11-16)17(5-8-29-21)14-6-9-32(10-7-14)24(15-1-2-15)25-30-22-12-19(27)20(28)13-23(22)31-25/h3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31)
InChIKeyKJFBGFDGZROZGS-UHFFFAOYSA-N
XLogP5.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664417
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
4-[1-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138644148
4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
CID 138664232
4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664674
4-[4-[1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664308
4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664686
N,N-dimethyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide
CID 155165361
4-[4-[1-(4-chloro-6,7-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664525
6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline
CID 138664069
2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 138664012
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155318972

Frequently Asked Questions

What is the IUPAC name of 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline (CID 155165417) is 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCN(C(c4nc5cc(F)c(F)cc5[nH]4)C4CC4)CC3)c2c1.
What is the InChIKey of 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is KJFBGFDGZROZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4/c26-16-3-4-21-18(11-16)17(5-8-29-21)14-6-9-32(10-7-14)24(15-1-2-15)25-30-22-12-19(27)20(28)13-23(22)31-25/h3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31).
What are the key properties of 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 436.48 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[cyclopropyl-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 155165417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).