2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile

C27H24Cl3N3O — CID 70331786

IUPAC2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
SMILESCCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C27H24Cl3N3O/c1-4-34-23-14-21(27(2,3)15-31)22(30)13-20(23)26-32-24(16-5-9-18(28)10-6-16)25(33-26)17-7-11-19(29)12-8-17/h5-14,24-25H,4H2,1-3H3,(H,32,33)/t24-,25+
InChIKeyLLWOLCQYGFKTLZ-PLQXJYEYSA-N
MW512.87 g/mol
LogP7.68
Rot. Bonds6

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile (PubChem CID 70331786) has the molecular formula C27H24Cl3N3O and a molecular weight of 512.87 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
PubChem CID70331786
Molecular FormulaC27H24Cl3N3O
Molecular Weight512.87 g/mol
Exact Mass511.10
IUPAC Name2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
SMILESCCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C27H24Cl3N3O/c1-4-34-23-14-21(27(2,3)15-31)22(30)13-20(23)26-32-24(16-5-9-18(28)10-6-16)25(33-26)17-7-11-19(29)12-8-17/h5-14,24-25H,4H2,1-3H3,(H,32,33)/t24-,25+
InChIKeyLLWOLCQYGFKTLZ-PLQXJYEYSA-N
XLogP7.68
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole
CID 70331151
4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 10151200
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazole
CID 59792646
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
CID 11578496
(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propoxyphenyl)-4,5-dihydro-1H-imidazole
CID 59093226
2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 68931460
2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
CID 11707502
(4R,5S)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 59093201
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
CID 11520552
(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 91241481
(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole
CID 59093149
(4S,5R)-4-(4-chlorophenyl)-5-(cyclopentylmethyl)-2-(2,4-diethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 58735084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile (CID 70331786) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile is CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
The InChIKey is LLWOLCQYGFKTLZ-PLQXJYEYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O/c1-4-34-23-14-21(27(2,3)15-31)22(30)13-20(23)26-32-24(16-5-9-18(28)10-6-16)25(33-26)17-7-11-19(29)12-8-17/h5-14,24-25H,4H2,1-3H3,(H,32,33)/t24-,25+.
What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile has a molecular weight of 512.87 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 70331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).