4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide

C30H26ClF3N4O3 — CID 42829750

IUPAC4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26ClF3N4O3/c31-23-12-8-21(9-13-23)28(40)37(17-25-7-4-16-41-25)19-27(39)36-29-35-26(20-5-2-1-3-6-20)18-38(29)24-14-10-22(11-15-24)30(32,33)34/h1-3,5-6,8-15,18,25H,4,7,16-17,19H2,(H,35,36,39)
InChIKeySAYOXRZVOFVAQU-UHFFFAOYSA-N
MW583.01 g/mol
LogP6.47
Rot. Bonds8

About 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide

4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide (PubChem CID 42829750) has the molecular formula C30H26ClF3N4O3 and a molecular weight of 583.01 g/mol. Its IUPAC name is 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
PubChem CID42829750
Molecular FormulaC30H26ClF3N4O3
Molecular Weight583.01 g/mol
Exact Mass582.16
IUPAC Name4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26ClF3N4O3/c31-23-12-8-21(9-13-23)28(40)37(17-25-7-4-16-41-25)19-27(39)36-29-35-26(20-5-2-1-3-6-20)18-38(29)24-14-10-22(11-15-24)30(32,33)34/h1-3,5-6,8-15,18,25H,4,7,16-17,19H2,(H,35,36,39)
InChIKeySAYOXRZVOFVAQU-UHFFFAOYSA-N
XLogP6.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.01
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418681
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98438256
N-[2-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98437025
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93151716
4-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98405658
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98441779
2,4-dichloro-N-[2-[[1-(3,4-dimethylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827225
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98418671
N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93151678
4-fluoro-N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827282
2-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-(4-propan-2-ylphenyl)imidazol-2-yl]amino]ethyl]benzamide
CID 42826865
N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[[4-phenyl-1-(4-propan-2-ylphenyl)imidazol-2-yl]amino]ethyl]thiophene-2-carboxamide
CID 93151281

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide (CID 42829750) is 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide is O=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
The InChIKey is SAYOXRZVOFVAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3/c31-23-12-8-21(9-13-23)28(40)37(17-25-7-4-16-41-25)19-27(39)36-29-35-26(20-5-2-1-3-6-20)18-38(29)24-14-10-22(11-15-24)30(32,33)34/h1-3,5-6,8-15,18,25H,4,7,16-17,19H2,(H,35,36,39).
What are the key properties of 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide has a molecular weight of 583.01 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 42829750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).