N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H35FN2O3 — CID 133248727

IUPACN-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35FN2O3/c1-22-16-17-23(2)29(18-22)37-21-30(35)34(20-25-12-6-9-15-27(25)32)28(19-24-10-4-3-5-11-24)31(36)33-26-13-7-8-14-26/h3-6,9-12,15-18,26,28H,7-8,13-14,19-21H2,1-2H3,(H,33,36)
InChIKeyXBRSTEFJYILBBU-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.52
Rot. Bonds10

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

N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133248727) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133248727
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC NameN-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35FN2O3/c1-22-16-17-23(2)29(18-22)37-21-30(35)34(20-25-12-6-9-15-27(25)32)28(19-24-10-4-3-5-11-24)31(36)33-26-13-7-8-14-26/h3-6,9-12,15-18,26,28H,7-8,13-14,19-21H2,1-2H3,(H,33,36)
InChIKeyXBRSTEFJYILBBU-UHFFFAOYSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263917
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100610389
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541914
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585674
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100513700
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132947939
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513469
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
N-cyclohexyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176885

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133248727) is N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is XBRSTEFJYILBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-22-16-17-23(2)29(18-22)37-21-30(35)34(20-25-12-6-9-15-27(25)32)28(19-24-10-4-3-5-11-24)31(36)33-26-13-7-8-14-26/h3-6,9-12,15-18,26,28H,7-8,13-14,19-21H2,1-2H3,(H,33,36).
What are the key properties of N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 502.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133248727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).