N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide

C29H33FN2O2 — CID 133228347

IUPACN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C29H33FN2O2/c1-4-22(3)31-29(34)27(18-23-8-6-5-7-9-23)32(20-25-14-16-26(30)17-15-25)28(33)19-24-12-10-21(2)11-13-24/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyUUCVPCFXRWIYIY-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.23
Rot. Bonds10

About N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133228347) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133228347
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C29H33FN2O2/c1-4-22(3)31-29(34)27(18-23-8-6-5-7-9-23)32(20-25-14-16-26(30)17-15-25)28(33)19-24-12-10-21(2)11-13-24/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyUUCVPCFXRWIYIY-UHFFFAOYSA-N
XLogP5.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516594
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 132610904
2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171180
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125099742
(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512500
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133228415
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133228414
(2R)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100521800
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676740
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676751
2-[benzyl-(2-phenylacetyl)amino]-N-butan-2-ylbutanamide
CID 132701684

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide (CID 133228347) is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UUCVPCFXRWIYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-4-22(3)31-29(34)27(18-23-8-6-5-7-9-23)32(20-25-14-16-26(30)17-15-25)28(33)19-24-12-10-21(2)11-13-24/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34).
What are the key properties of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 460.59 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133228347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).