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

C34H41FN2O3 — CID 100622413

IUPAC(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H41FN2O3/c1-34(2,3)29-16-10-11-17-31(29)40-24-32(38)37(23-26-18-20-27(35)21-19-26)30(22-25-12-6-4-7-13-25)33(39)36-28-14-8-5-9-15-28/h4,6-7,10-13,16-21,28,30H,5,8-9,14-15,22-24H2,1-3H3,(H,36,39)/t30-/m1/s1
InChIKeyHCMPVXQWKYAYRS-SSEXGKCCSA-N
MW544.71 g/mol
LogP6.59
Rot. Bonds10

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

(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100622413) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100622413
Molecular FormulaC34H41FN2O3
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC Name(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H41FN2O3/c1-34(2,3)29-16-10-11-17-31(29)40-24-32(38)37(23-26-18-20-27(35)21-19-26)30(22-25-12-6-4-7-13-25)33(39)36-28-14-8-5-9-15-28/h4,6-7,10-13,16-21,28,30H,5,8-9,14-15,22-24H2,1-3H3,(H,36,39)/t30-/m1/s1
InChIKeyHCMPVXQWKYAYRS-SSEXGKCCSA-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-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132614690
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513860
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133192747
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619944
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249490
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175884
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100622413) is (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is HCMPVXQWKYAYRS-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-34(2,3)29-16-10-11-17-31(29)40-24-32(38)37(23-26-18-20-27(35)21-19-26)30(22-25-12-6-4-7-13-25)33(39)36-28-14-8-5-9-15-28/h4,6-7,10-13,16-21,28,30H,5,8-9,14-15,22-24H2,1-3H3,(H,36,39)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-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-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100622413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).