(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole

C25H31ClN2O2 — CID 58735084

IUPAC(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](CC3CCCC3)N2)c(OCC)c1
InChIInChI=1S/C25H31ClN2O2/c1-3-29-20-13-14-21(23(16-20)30-4-2)25-27-22(15-17-7-5-6-8-17)24(28-25)18-9-11-19(26)12-10-18/h9-14,16-17,22,24H,3-8,15H2,1-2H3,(H,27,28)/t22-,24+/m1/s1
InChIKeyZEUOXXMGBZSREG-VWNXMTODSA-N
MW426.99 g/mol
LogP6.18
Rot. Bonds8

About (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole

(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 58735084) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole
PubChem CID58735084
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](CC3CCCC3)N2)c(OCC)c1
InChIInChI=1S/C25H31ClN2O2/c1-3-29-20-13-14-21(23(16-20)30-4-2)25-27-22(15-17-7-5-6-8-17)24(28-25)18-9-11-19(26)12-10-18/h9-14,16-17,22,24H,3-8,15H2,1-2H3,(H,27,28)/t22-,24+/m1/s1
InChIKeyZEUOXXMGBZSREG-VWNXMTODSA-N
XLogP6.18
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole (CID 58735084) is (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole is CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](CC3CCCC3)N2)c(OCC)c1.
What is the InChIKey of (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is ZEUOXXMGBZSREG-VWNXMTODSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-3-29-20-13-14-21(23(16-20)30-4-2)25-27-22(15-17-7-5-6-8-17)24(28-25)18-9-11-19(26)12-10-18/h9-14,16-17,22,24H,3-8,15H2,1-2H3,(H,27,28)/t22-,24+/m1/s1.
What are the key properties of (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole?
(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 426.99 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 58735084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).