[(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C35H45ClN4O3 — CID 163790162

IUPAC[(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCOc1ccc(C2=N/C(=C/C3CCCC3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCC(N3CCCC3)CC2)c(OCC)c1
InChIInChI=1S/C35H45ClN4O3/c1-3-42-29-15-16-30(32(24-29)43-4-2)34-37-31(23-25-9-5-6-10-25)33(26-11-13-27(36)14-12-26)40(34)35(41)39-21-17-28(18-22-39)38-19-7-8-20-38/h11-16,23-25,28,33H,3-10,17-22H2,1-2H3/b31-23+/t33-/m0/s1
InChIKeyMVZGIWXBNKTYNF-ZVCQYEQDSA-N
MW605.22 g/mol
LogP7.70
Rot. Bonds8

About [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 163790162) has the molecular formula C35H45ClN4O3 and a molecular weight of 605.22 g/mol. Its IUPAC name is [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID163790162
Molecular FormulaC35H45ClN4O3
Molecular Weight605.22 g/mol
Exact Mass604.32
IUPAC Name[(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCOc1ccc(C2=N/C(=C/C3CCCC3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCC(N3CCCC3)CC2)c(OCC)c1
InChIInChI=1S/C35H45ClN4O3/c1-3-42-29-15-16-30(32(24-29)43-4-2)34-37-31(23-25-9-5-6-10-25)33(26-11-13-27(36)14-12-26)40(34)35(41)39-21-17-28(18-22-39)38-19-7-8-20-38/h11-16,23-25,28,33H,3-10,17-22H2,1-2H3/b31-23+/t33-/m0/s1
InChIKeyMVZGIWXBNKTYNF-ZVCQYEQDSA-N
XLogP7.70
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.22
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
CID 22721203
[(4R,5S)-5-(4-chlorophenyl)-4-cyclohexyl-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
CID 162337516
[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
CID 162332434
[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 22720993
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxyphenyl)-4,5-dihydroimidazol-1-yl]-morpholin-4-ylmethanone
CID 10218494
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 22721016
[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 162339207
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
[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 68579270
[(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
[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 138551639
[4,5-bis(4-chlorophenyl)-2-[4-(dimethylamino)-2-ethoxyphenyl]-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 22721070

Frequently Asked Questions

What is the IUPAC name of [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 163790162) is [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CCOc1ccc(C2=N/C(=C/C3CCCC3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCC(N3CCCC3)CC2)c(OCC)c1.
What is the InChIKey of [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is MVZGIWXBNKTYNF-ZVCQYEQDSA-N. The full InChI is InChI=1S/C35H45ClN4O3/c1-3-42-29-15-16-30(32(24-29)43-4-2)34-37-31(23-25-9-5-6-10-25)33(26-11-13-27(36)14-12-26)40(34)35(41)39-21-17-28(18-22-39)38-19-7-8-20-38/h11-16,23-25,28,33H,3-10,17-22H2,1-2H3/b31-23+/t33-/m0/s1.
What are the key properties of [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 605.22 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E)-4-(4-chlorophenyl)-5-(cyclopentylmethylidene)-2-(2,4-diethoxyphenyl)-4H-imidazol-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 163790162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).