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

C33H39FN2O3 — CID 100610389

IUPAC(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H39FN2O3/c1-23-18-24(2)25(3)31(19-23)39-22-32(37)36(21-27-14-10-11-17-29(27)34)30(20-26-12-6-4-7-13-26)33(38)35-28-15-8-5-9-16-28/h4,6-7,10-14,17-19,28,30H,5,8-9,15-16,20-22H2,1-3H3,(H,35,38)/t30-/m1/s1
InChIKeyPKELUVOJUWZLCY-SSEXGKCCSA-N
MW530.68 g/mol
LogP6.22
Rot. Bonds10

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

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100610389) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100610389
Molecular FormulaC33H39FN2O3
Molecular Weight530.68 g/mol
Exact Mass530.29
IUPAC Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H39FN2O3/c1-23-18-24(2)25(3)31(19-23)39-22-32(37)36(21-27-14-10-11-17-29(27)34)30(20-26-12-6-4-7-13-26)33(38)35-28-15-8-5-9-16-28/h4,6-7,10-14,17-19,28,30H,5,8-9,15-16,20-22H2,1-3H3,(H,35,38)/t30-/m1/s1
InChIKeyPKELUVOJUWZLCY-SSEXGKCCSA-N
XLogP6.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248727
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132616228
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133263150
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100654764
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252456
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132612854
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585674
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175884
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513469
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132614709
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610070

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100610389) is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is PKELUVOJUWZLCY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-23-18-24(2)25(3)31(19-23)39-22-32(37)36(21-27-14-10-11-17-29(27)34)30(20-26-12-6-4-7-13-26)33(38)35-28-15-8-5-9-16-28/h4,6-7,10-14,17-19,28,30H,5,8-9,15-16,20-22H2,1-3H3,(H,35,38)/t30-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 530.68 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100610389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).