(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H35FN2O3 — CID 100516694

IUPAC(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C
InChIInChI=1S/C31H35FN2O3/c1-22-12-17-28(18-23(22)2)37-21-30(35)34(20-25-13-15-26(32)16-14-25)29(19-24-8-4-3-5-9-24)31(36)33-27-10-6-7-11-27/h3-5,8-9,12-18,27,29H,6-7,10-11,19-21H2,1-2H3,(H,33,36)/t29-/m1/s1
InChIKeyKHRLONJFKUEOCO-GDLZYMKVSA-N
MW502.63 g/mol
LogP5.52
Rot. Bonds10

About (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100516694) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100516694
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C
InChIInChI=1S/C31H35FN2O3/c1-22-12-17-28(18-23(22)2)37-21-30(35)34(20-25-13-15-26(32)16-14-25)29(19-24-8-4-3-5-9-24)31(36)33-27-10-6-7-11-27/h3-5,8-9,12-18,27,29H,6-7,10-11,19-21H2,1-2H3,(H,33,36)/t29-/m1/s1
InChIKeyKHRLONJFKUEOCO-GDLZYMKVSA-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

(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100619058
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619501
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513841
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517790
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517235
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605866
N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176222
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513860
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507437
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541402
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133212502

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100516694) is (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1C.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is KHRLONJFKUEOCO-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-22-12-17-28(18-23(22)2)37-21-30(35)34(20-25-13-15-26(32)16-14-25)29(19-24-8-4-3-5-9-24)31(36)33-27-10-6-7-11-27/h3-5,8-9,12-18,27,29H,6-7,10-11,19-21H2,1-2H3,(H,33,36)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-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 (2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100516694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).