3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C27H24ClF3N4O2 — CID 58986209

IUPAC3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILES[H]/N=c1\n(CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClF3N4O2/c1-33(16-18-6-10-20(11-7-18)27(29,30)31)25(37)14-15-34-22-4-2-3-5-23(22)35(26(34)32)17-24(36)19-8-12-21(28)13-9-19/h2-13,32H,14-17H2,1H3/b32-26+
InChIKeyYFYRCEIMGQHIRU-HMZBKAONSA-N
MW528.96 g/mol
LogP5.53
Rot. Bonds8

About 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 58986209) has the molecular formula C27H24ClF3N4O2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID58986209
Molecular FormulaC27H24ClF3N4O2
Molecular Weight528.96 g/mol
Exact Mass528.15
IUPAC Name3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILES[H]/N=c1\n(CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClF3N4O2/c1-33(16-18-6-10-20(11-7-18)27(29,30)31)25(37)14-15-34-22-4-2-3-5-23(22)35(26(34)32)17-24(36)19-8-12-21(28)13-9-19/h2-13,32H,14-17H2,1H3/b32-26+
InChIKeyYFYRCEIMGQHIRU-HMZBKAONSA-N
XLogP5.53
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 58986209) is 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is [H]/N=c1\n(CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is YFYRCEIMGQHIRU-HMZBKAONSA-N. The full InChI is InChI=1S/C27H24ClF3N4O2/c1-33(16-18-6-10-20(11-7-18)27(29,30)31)25(37)14-15-34-22-4-2-3-5-23(22)35(26(34)32)17-24(36)19-8-12-21(28)13-9-19/h2-13,32H,14-17H2,1H3/b32-26+.
What are the key properties of 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 528.96 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 58986209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).