N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C32H37FN2O2 — CID 133252456

IUPACN-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H37FN2O2/c1-23-17-24(2)19-26(18-23)21-31(36)35(22-27-13-9-10-16-29(27)33)30(20-25-11-5-3-6-12-25)32(37)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-19,28,30H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)
InChIKeyIJYKBKHMTLDOCE-UHFFFAOYSA-N
MW500.66 g/mol
LogP6.07
Rot. Bonds9

About N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133252456) has the molecular formula C32H37FN2O2 and a molecular weight of 500.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133252456
Molecular FormulaC32H37FN2O2
Molecular Weight500.66 g/mol
Exact Mass500.28
IUPAC NameN-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H37FN2O2/c1-23-17-24(2)19-26(18-23)21-31(36)35(22-27-13-9-10-16-29(27)33)30(20-25-11-5-3-6-12-25)32(37)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-19,28,30H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)
InChIKeyIJYKBKHMTLDOCE-UHFFFAOYSA-N
XLogP6.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100513700
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
(2S)-N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513743
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176531
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133261635
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100612281
(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513550
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600545
2-[[2-(3-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177278
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076707

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133252456) is N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is IJYKBKHMTLDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O2/c1-23-17-24(2)19-26(18-23)21-31(36)35(22-27-13-9-10-16-29(27)33)30(20-25-11-5-3-6-12-25)32(37)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-19,28,30H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37).
What are the key properties of N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 500.66 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133252456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).