3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

C31H40N4O4 — CID 11620744

IUPAC3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(O)(CC)CC
InChIInChI=1S/C31H40N4O4/c1-6-31(38,7-2)30-34-27(20-35(30)8-3)23-11-9-22(10-12-23)17-26(15-16-36)33-29(37)24-13-14-28(39-21(4)5)25(18-24)19-32/h9-14,18,20-21,26,36,38H,6-8,15-17H2,1-5H3,(H,33,37)/t26-/m1/s1
InChIKeyFGBNZVUWRNDBHZ-AREMUKBSSA-N
MW532.69 g/mol
LogP4.96
Rot. Bonds13

About 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 11620744) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID11620744
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(O)(CC)CC
InChIInChI=1S/C31H40N4O4/c1-6-31(38,7-2)30-34-27(20-35(30)8-3)23-11-9-22(10-12-23)17-26(15-16-36)33-29(37)24-13-14-28(39-21(4)5)25(18-24)19-32/h9-14,18,20-21,26,36,38H,6-8,15-17H2,1-5H3,(H,33,37)/t26-/m1/s1
InChIKeyFGBNZVUWRNDBHZ-AREMUKBSSA-N
XLogP4.96
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide with MolForge

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Related Compounds

N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 143461399
3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 68651912
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652012
N-[1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652284
3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane
CID 161057370
N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651501
N-[1-[4-(2-acetyl-5-methyl-1H-imidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 69211519
N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651809
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11497387
(3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one
CID 163996439
N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69046098

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (CID 11620744) is 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(O)(CC)CC.
What is the InChIKey of 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is FGBNZVUWRNDBHZ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-6-31(38,7-2)30-34-27(20-35(30)8-3)23-11-9-22(10-12-23)17-26(15-16-36)33-29(37)24-13-14-28(39-21(4)5)25(18-24)19-32/h9-14,18,20-21,26,36,38H,6-8,15-17H2,1-5H3,(H,33,37)/t26-/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 532.69 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11620744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).