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

C27H25Cl2F3N6 — CID 57390760

IUPAC5,6-dichloro-2-[(2S)-1-[6-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1C1CCCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-8-4-10-38(23)25-13-24(33-15-34-25)37-9-3-5-16(14-37)17-6-1-2-7-18(17)27(30,31)32/h1-2,6-7,11-13,15-16,23H,3-5,8-10,14H2,(H,35,36)/t16?,23-/m0/s1
InChIKeySOPHCCVAJIMVFH-KESSSICBSA-N
MW561.44 g/mol
LogP7.40
Rot. Bonds4

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

5,6-dichloro-2-[(2S)-1-[6-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57390760) 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-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57390760
Molecular FormulaC27H25Cl2F3N6
Molecular Weight561.44 g/mol
Exact Mass560.15
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1C1CCCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-8-4-10-38(23)25-13-24(33-15-34-25)37-9-3-5-16(14-37)17-6-1-2-7-18(17)27(30,31)32/h1-2,6-7,11-13,15-16,23H,3-5,8-10,14H2,(H,35,36)/t16?,23-/m0/s1
InChIKeySOPHCCVAJIMVFH-KESSSICBSA-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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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[3-[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-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57390760) is 5,6-dichloro-2-[(2S)-1-[6-[3-[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-[3-[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-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is FC(F)(F)c1ccccc1C1CCCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is SOPHCCVAJIMVFH-KESSSICBSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-8-4-10-38(23)25-13-24(33-15-34-25)37-9-3-5-16(14-37)17-6-1-2-7-18(17)27(30,31)32/h1-2,6-7,11-13,15-16,23H,3-5,8-10,14H2,(H,35,36)/t16?,23-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-[3-[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-[3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57390760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).