5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole

C27H25Cl2F3N6 — CID 57394292

IUPAC5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccc(C2CCCN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)C2)cc1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-4-2-10-38(23)25-13-24(33-15-34-25)37-9-1-3-17(14-37)16-5-7-18(8-6-16)27(30,31)32/h5-8,11-13,15,17,23H,1-4,9-10,14H2,(H,35,36)/t17?,23-/m0/s1
InChIKeyKJMDYCLVOMWILV-VXLWULRPSA-N
MW561.44 g/mol
LogP7.40
Rot. Bonds4

About 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole

5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57394292) has the molecular formula C27H25Cl2F3N6 and a molecular weight of 561.44 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57394292
Molecular FormulaC27H25Cl2F3N6
Molecular Weight561.44 g/mol
Exact Mass560.15
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccc(C2CCCN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)C2)cc1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-4-2-10-38(23)25-13-24(33-15-34-25)37-9-1-3-17(14-37)16-5-7-18(8-6-16)27(30,31)32/h5-8,11-13,15,17,23H,1-4,9-10,14H2,(H,35,36)/t17?,23-/m0/s1
InChIKeyKJMDYCLVOMWILV-VXLWULRPSA-N
XLogP7.40
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-(4-(4-chlorophenyl)piperidin-4-yl)phenyl)-9H-purine
CID 16122633
[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
CID 139392693
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145966696
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529
9-Chloro-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole
CID 11316308
4''-[(1-cyclopropylmethyl-piperidin-4-ylidene)-(5,6-dichloro-1H-benzoimidazol-2-yl)-methyl]-biphenyl-3-carbonitrile
CID 11497179
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 146257111
N-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]pentan-1-amine
CID 508385
N-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]hexan-1-amine
CID 508386
N'-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]hexane-1,6-diamine
CID 508390

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57394292) is 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is FC(F)(F)c1ccc(C2CCCN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)C2)cc1.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is KJMDYCLVOMWILV-VXLWULRPSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-4-2-10-38(23)25-13-24(33-15-34-25)37-9-1-3-17(14-37)16-5-7-18(8-6-16)27(30,31)32/h5-8,11-13,15,17,23H,1-4,9-10,14H2,(H,35,36)/t17?,23-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 561.44 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2S)-1-[6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57394292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).