N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide

C35H36ClF3N4OS — CID 10240272

IUPACN-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCCN(Cc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1CN1CCCCC1)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C35H36ClF3N4OS/c1-2-3-19-42(34(44)33-32(36)27-13-7-8-14-30(27)45-33)23-31-40-28-20-26(35(37,38)39)15-16-29(28)43(31)22-25-12-6-5-11-24(25)21-41-17-9-4-10-18-41/h5-8,11-16,20H,2-4,9-10,17-19,21-23H2,1H3
InChIKeyAYBKLZRWMTYSST-UHFFFAOYSA-N
MW653.21 g/mol
LogP9.40
Rot. Bonds10

About N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 10240272) has the molecular formula C35H36ClF3N4OS and a molecular weight of 653.21 g/mol. Its IUPAC name is N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID10240272
Molecular FormulaC35H36ClF3N4OS
Molecular Weight653.21 g/mol
Exact Mass652.23
IUPAC NameN-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCCN(Cc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1CN1CCCCC1)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C35H36ClF3N4OS/c1-2-3-19-42(34(44)33-32(36)27-13-7-8-14-30(27)45-33)23-31-40-28-20-26(35(37,38)39)15-16-29(28)43(31)22-25-12-6-5-11-24(25)21-41-17-9-4-10-18-41/h5-8,11-16,20H,2-4,9-10,17-19,21-23H2,1H3
InChIKeyAYBKLZRWMTYSST-UHFFFAOYSA-N
XLogP9.40
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.21
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 10240272) is N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide is CCCCN(Cc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1CN1CCCCC1)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AYBKLZRWMTYSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF3N4OS/c1-2-3-19-42(34(44)33-32(36)27-13-7-8-14-30(27)45-33)23-31-40-28-20-26(35(37,38)39)15-16-29(28)43(31)22-25-12-6-5-11-24(25)21-41-17-9-4-10-18-41/h5-8,11-16,20H,2-4,9-10,17-19,21-23H2,1H3.
What are the key properties of N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 653.21 g/mol, XLogP of 9.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10240272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).