(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide

C31H36Cl2N4O2 — CID 25261512

IUPAC(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N(C)C
InChIInChI=1S/C31H36Cl2N4O2/c1-9-39-25-18-26(29(2,3)4)34-19-24(25)27-35-30(5,20-10-14-22(32)15-11-20)31(6,37(27)28(38)36(7)8)21-12-16-23(33)17-13-21/h10-19H,9H2,1-8H3/t30-,31+/m0/s1
InChIKeyIXJCREMCJJVAAP-IOWSJCHKSA-N
MW567.56 g/mol
LogP7.66
Rot. Bonds5

About (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide

(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide (PubChem CID 25261512) has the molecular formula C31H36Cl2N4O2 and a molecular weight of 567.56 g/mol. Its IUPAC name is (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide.

Molecular Properties

Compound Name(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide
PubChem CID25261512
Molecular FormulaC31H36Cl2N4O2
Molecular Weight567.56 g/mol
Exact Mass566.22
IUPAC Name(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N(C)C
InChIInChI=1S/C31H36Cl2N4O2/c1-9-39-25-18-26(29(2,3)4)34-19-24(25)27-35-30(5,20-10-14-22(32)15-11-20)31(6,37(27)28(38)36(7)8)21-12-16-23(33)17-13-21/h10-19H,9H2,1-8H3/t30-,31+/m0/s1
InChIKeyIXJCREMCJJVAAP-IOWSJCHKSA-N
XLogP7.66
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91551511
dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate
CID 89120635
(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-N-piperidin-4-ylimidazole-1-carboxamide
CID 67206259
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 25262287
[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67205754
4-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
CID 68729546
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25260555
ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 67207495
4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 123867912
[4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
CID 70260736
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone
CID 25260865
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone
CID 25261186

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide?
The IUPAC name of (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide (CID 25261512) is (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide.
What is the SMILES notation for (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide?
The canonical SMILES for (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N(C)C.
What is the InChIKey of (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide?
The InChIKey is IXJCREMCJJVAAP-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H36Cl2N4O2/c1-9-39-25-18-26(29(2,3)4)34-19-24(25)27-35-30(5,20-10-14-22(32)15-11-20)31(6,37(27)28(38)36(7)8)21-12-16-23(33)17-13-21/h10-19H,9H2,1-8H3/t30-,31+/m0/s1.
What are the key properties of (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide?
(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-N,N,4,5-tetramethylimidazole-1-carboxamide is sourced from PubChem (CID 25261512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).