1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid

C35H39Cl2N3O4 — CID 142761305

IUPAC1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C35H39Cl2N3O4/c1-6-44-29-21-25(34(2,3)4)11-16-28(29)31-38-35(5,24-9-14-27(37)15-10-24)30(22-7-12-26(36)13-8-22)40(31)33(43)39-19-17-23(18-20-39)32(41)42/h7-16,21,23,30H,6,17-20H2,1-5H3,(H,41,42)/t30-,35+/m1/s1
InChIKeyWHZPMSOSTFDXKY-BIMVPBQRSA-N
MW636.62 g/mol
LogP8.33
Rot. Bonds6

About 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid

1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 142761305) has the molecular formula C35H39Cl2N3O4 and a molecular weight of 636.62 g/mol. Its IUPAC name is 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID142761305
Molecular FormulaC35H39Cl2N3O4
Molecular Weight636.62 g/mol
Exact Mass635.23
IUPAC Name1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C35H39Cl2N3O4/c1-6-44-29-21-25(34(2,3)4)11-16-28(29)31-38-35(5,24-9-14-27(37)15-10-24)30(22-7-12-26(36)13-8-22)40(31)33(43)39-19-17-23(18-20-39)32(41)42/h7-16,21,23,30H,6,17-20H2,1-5H3,(H,41,42)/t30-,35+/m1/s1
InChIKeyWHZPMSOSTFDXKY-BIMVPBQRSA-N
XLogP8.33
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58894226
[4-[(4S,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91553103
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445339
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 11721745
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride
CID 11556630
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 11707473
2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride
CID 87236419
3-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole
CID 154254571
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone
CID 86595530
3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
CID 175709693
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
CID 68684091
[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
CID 90781721

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid (CID 142761305) is 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is WHZPMSOSTFDXKY-BIMVPBQRSA-N. The full InChI is InChI=1S/C35H39Cl2N3O4/c1-6-44-29-21-25(34(2,3)4)11-16-28(29)31-38-35(5,24-9-14-27(37)15-10-24)30(22-7-12-26(36)13-8-22)40(31)33(43)39-19-17-23(18-20-39)32(41)42/h7-16,21,23,30H,6,17-20H2,1-5H3,(H,41,42)/t30-,35+/m1/s1.
What are the key properties of 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid?
1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 636.62 g/mol, XLogP of 8.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142761305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).