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

C27H25Cl2F3N6 — CID 57392570

IUPAC5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1C1CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)CC1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-12-21-22(13-20(19)29)36-26(35-21)23-6-3-9-38(23)25-14-24(33-15-34-25)37-10-7-16(8-11-37)17-4-1-2-5-18(17)27(30,31)32/h1-2,4-5,12-16,23H,3,6-11H2,(H,35,36)/t23-/m0/s1
InChIKeyGVBKAPYPQHIZAG-QHCPKHFHSA-N
MW561.44 g/mol
LogP7.40
Rot. Bonds4

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

5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57392570) 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-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57392570
Molecular FormulaC27H25Cl2F3N6
Molecular Weight561.44 g/mol
Exact Mass560.15
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1C1CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)CC1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-12-21-22(13-20(19)29)36-26(35-21)23-6-3-9-38(23)25-14-24(33-15-34-25)37-10-7-16(8-11-37)17-4-1-2-5-18(17)27(30,31)32/h1-2,4-5,12-16,23H,3,6-11H2,(H,35,36)/t23-/m0/s1
InChIKeyGVBKAPYPQHIZAG-QHCPKHFHSA-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

bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone
CID 161222682
5,6-dichloro-2-cycloheptyl-1H-benzimidazole
CID 82004587
(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
CID 137456331
2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 96536005
4-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 1429886
2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-6-methyl-1H-benzimidazole
CID 125419133
2-[(2S)-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 97223890
2-[(2R)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 95197903
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
4,6-bis[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]pyrimidine
CID 133492915
7-chloro-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
CID 3403693
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1453375

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57392570) is 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(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-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is FC(F)(F)c1ccccc1C1CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)CC1.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is GVBKAPYPQHIZAG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6/c28-19-12-21-22(13-20(19)29)36-26(35-21)23-6-3-9-38(23)25-14-24(33-15-34-25)37-10-7-16(8-11-37)17-4-1-2-5-18(17)27(30,31)32/h1-2,4-5,12-16,23H,3,6-11H2,(H,35,36)/t23-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-[4-[2-(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-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57392570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).