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

C25H31FN2O2 — CID 100562670

IUPAC(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H31FN2O2/c1-2-23(25(30)27-22-11-7-4-8-12-22)28(18-20-13-15-21(26)16-14-20)24(29)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,22-23H,2,4,7-8,11-12,17-18H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyKVFFBHDENDLVAR-QHCPKHFHSA-N
MW410.53 g/mol
LogP4.62
Rot. Bonds8

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

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide (PubChem CID 100562670) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
PubChem CID100562670
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H31FN2O2/c1-2-23(25(30)27-22-11-7-4-8-12-22)28(18-20-13-15-21(26)16-14-20)24(29)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,22-23H,2,4,7-8,11-12,17-18H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyKVFFBHDENDLVAR-QHCPKHFHSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132611760
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 100567970
2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 132612259
N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132986134
2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 132986143
2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132610790
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132610392
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132610374
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132611759
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide (CID 100562670) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
The InChIKey is KVFFBHDENDLVAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-2-23(25(30)27-22-11-7-4-8-12-22)28(18-20-13-15-21(26)16-14-20)24(29)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,22-23H,2,4,7-8,11-12,17-18H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide has a molecular weight of 410.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 100562670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).