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

C29H33FN2O3 — CID 133228401

IUPACN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C29H33FN2O3/c1-4-22(3)31-29(34)27(18-23-10-6-5-7-11-23)32(19-24-13-15-25(30)16-14-24)28(33)20-35-26-12-8-9-21(2)17-26/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyVMDCLMNTCVRMDJ-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.07
Rot. Bonds11

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

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133228401) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133228401
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C29H33FN2O3/c1-4-22(3)31-29(34)27(18-23-10-6-5-7-11-23)32(19-24-13-15-25(30)16-14-24)28(33)20-35-26-12-8-9-21(2)17-26/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyVMDCLMNTCVRMDJ-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132614376
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515670
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228340
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262315
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227652
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259269
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226988
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133219704
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233722
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133228347

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133228401) is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1.
What is the InChIKey of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is VMDCLMNTCVRMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-4-22(3)31-29(34)27(18-23-10-6-5-7-11-23)32(19-24-13-15-25(30)16-14-24)28(33)20-35-26-12-8-9-21(2)17-26/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-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 476.59 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133228401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).