(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide

C26H33FN2O3 — CID 100567970

IUPAC(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C26H33FN2O3/c1-3-24(26(31)28-22-7-5-4-6-8-22)29(18-20-9-13-21(27)14-10-20)25(30)17-19-11-15-23(32-2)16-12-19/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyGDPAXDSMUVCVGF-DEOSSOPVSA-N
MW440.56 g/mol
LogP4.63
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide (PubChem CID 100567970) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
PubChem CID100567970
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C26H33FN2O3/c1-3-24(26(31)28-22-7-5-4-6-8-22)29(18-20-9-13-21(27)14-10-20)25(30)17-19-11-15-23(32-2)16-12-19/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyGDPAXDSMUVCVGF-DEOSSOPVSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132611760
(2R)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600902
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132611759
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100562670
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613131
(2R)-N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100515547
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707947
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707963
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132610374
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132610392
2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 132612259

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide (CID 100567970) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide?
The InChIKey is GDPAXDSMUVCVGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-3-24(26(31)28-22-7-5-4-6-8-22)29(18-20-9-13-21(27)14-10-20)25(30)17-19-11-15-23(32-2)16-12-19/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide has a molecular weight of 440.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100567970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).