2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide

C34H47ClF3N5O — CID 59695386

IUPAC2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2nc(Nc3ccc(Cl)cc3C(F)(F)F)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C34H47ClF3N5O/c1-23(2)21-42(22-24(3)4)31(44)33(5,6)25-11-13-29-30(19-25)43(18-10-17-41-15-8-7-9-16-41)32(40-29)39-28-14-12-26(35)20-27(28)34(36,37)38/h11-14,19-20,23-24H,7-10,15-18,21-22H2,1-6H3,(H,39,40)
InChIKeyRXCOQGYFKSUMRI-UHFFFAOYSA-N
MW634.23 g/mol
LogP8.75
Rot. Bonds12

About 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide

2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide (PubChem CID 59695386) has the molecular formula C34H47ClF3N5O and a molecular weight of 634.23 g/mol. Its IUPAC name is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
PubChem CID59695386
Molecular FormulaC34H47ClF3N5O
Molecular Weight634.23 g/mol
Exact Mass633.34
IUPAC Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2nc(Nc3ccc(Cl)cc3C(F)(F)F)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C34H47ClF3N5O/c1-23(2)21-42(22-24(3)4)31(44)33(5,6)25-11-13-29-30(19-25)43(18-10-17-41-15-8-7-9-16-41)32(40-29)39-28-14-12-26(35)20-27(28)34(36,37)38/h11-14,19-20,23-24H,7-10,15-18,21-22H2,1-6H3,(H,39,40)
InChIKeyRXCOQGYFKSUMRI-UHFFFAOYSA-N
XLogP8.75
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.23
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
The IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide (CID 59695386) is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
The canonical SMILES for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide is CC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2nc(Nc3ccc(Cl)cc3C(F)(F)F)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
The InChIKey is RXCOQGYFKSUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClF3N5O/c1-23(2)21-42(22-24(3)4)31(44)33(5,6)25-11-13-29-30(19-25)43(18-10-17-41-15-8-7-9-16-41)32(40-29)39-28-14-12-26(35)20-27(28)34(36,37)38/h11-14,19-20,23-24H,7-10,15-18,21-22H2,1-6H3,(H,39,40).
What are the key properties of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide has a molecular weight of 634.23 g/mol, XLogP of 8.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide is sourced from PubChem (CID 59695386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).