2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole

C29H36ClF3N4O — CID 175694410

IUPAC2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole
SMILESCc1cc(C2CCN(C3CCNCC3)[C@H](CC(C)C)C2)cc2[nH]c(-c3ccc(OC(F)(F)F)c(Cl)c3)nc12
InChIInChI=1S/C29H36ClF3N4O/c1-17(2)12-23-14-19(8-11-37(23)22-6-9-34-10-7-22)21-13-18(3)27-25(16-21)35-28(36-27)20-4-5-26(24(30)15-20)38-29(31,32)33/h4-5,13,15-17,19,22-23,34H,6-12,14H2,1-3H3,(H,35,36)/t19?,23-/m1/s1
InChIKeyIUMSLFRMYUOKSA-LEQGEALCSA-N
MW549.08 g/mol
LogP7.44
Rot. Bonds6

About 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole

2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 175694410) has the molecular formula C29H36ClF3N4O and a molecular weight of 549.08 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole
PubChem CID175694410
Molecular FormulaC29H36ClF3N4O
Molecular Weight549.08 g/mol
Exact Mass548.25
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole
SMILESCc1cc(C2CCN(C3CCNCC3)[C@H](CC(C)C)C2)cc2[nH]c(-c3ccc(OC(F)(F)F)c(Cl)c3)nc12
InChIInChI=1S/C29H36ClF3N4O/c1-17(2)12-23-14-19(8-11-37(23)22-6-9-34-10-7-22)21-13-18(3)27-25(16-21)35-28(36-27)20-4-5-26(24(30)15-20)38-29(31,32)33/h4-5,13,15-17,19,22-23,34H,6-12,14H2,1-3H3,(H,35,36)/t19?,23-/m1/s1
InChIKeyIUMSLFRMYUOKSA-LEQGEALCSA-N
XLogP7.44
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole (CID 175694410) is 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole is Cc1cc(C2CCN(C3CCNCC3)[C@H](CC(C)C)C2)cc2[nH]c(-c3ccc(OC(F)(F)F)c(Cl)c3)nc12.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is IUMSLFRMYUOKSA-LEQGEALCSA-N. The full InChI is InChI=1S/C29H36ClF3N4O/c1-17(2)12-23-14-19(8-11-37(23)22-6-9-34-10-7-22)21-13-18(3)27-25(16-21)35-28(36-27)20-4-5-26(24(30)15-20)38-29(31,32)33/h4-5,13,15-17,19,22-23,34H,6-12,14H2,1-3H3,(H,35,36)/t19?,23-/m1/s1.
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole?
2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 549.08 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 175694410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).