(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H41FN2O3 — CID 100610238

IUPAC(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H41FN2O3/c1-34(2,3)27-18-20-29(21-19-27)40-24-32(38)37(23-26-14-10-11-17-30(26)35)31(22-25-12-6-4-7-13-25)33(39)36-28-15-8-5-9-16-28/h4,6-7,10-14,17-21,28,31H,5,8-9,15-16,22-24H2,1-3H3,(H,36,39)/t31-/m1/s1
InChIKeyUJHOWDRLSRIDDN-WJOKGBTCSA-N
MW544.71 g/mol
LogP6.59
Rot. Bonds10

About (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100610238) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100610238
Molecular FormulaC34H41FN2O3
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H41FN2O3/c1-34(2,3)27-18-20-29(21-19-27)40-24-32(38)37(23-26-14-10-11-17-30(26)35)31(22-25-12-6-4-7-13-25)33(39)36-28-15-8-5-9-16-28/h4,6-7,10-14,17-21,28,31H,5,8-9,15-16,22-24H2,1-3H3,(H,36,39)/t31-/m1/s1
InChIKeyUJHOWDRLSRIDDN-WJOKGBTCSA-N
XLogP6.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647062
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589159
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100511723
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525
N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176222
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252441
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536907
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100513384
(2S)-N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513743
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100610238) is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is UJHOWDRLSRIDDN-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-34(2,3)27-18-20-29(21-19-27)40-24-32(38)37(23-26-14-10-11-17-30(26)35)31(22-25-12-6-4-7-13-25)33(39)36-28-15-8-5-9-16-28/h4,6-7,10-14,17-21,28,31H,5,8-9,15-16,22-24H2,1-3H3,(H,36,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 544.71 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100610238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).