(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide

C28H30ClFN2O2 — CID 100616498

IUPAC(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F
InChIInChI=1S/C28H30ClFN2O2/c1-2-3-17-31-28(34)26(18-21-11-5-4-6-12-21)32(20-23-14-7-9-15-24(23)29)27(33)19-22-13-8-10-16-25(22)30/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeySIUNBWDZAUPKLH-AREMUKBSSA-N
MW481.01 g/mol
LogP5.58
Rot. Bonds11

About (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100616498) has the molecular formula C28H30ClFN2O2 and a molecular weight of 481.01 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID100616498
Molecular FormulaC28H30ClFN2O2
Molecular Weight481.01 g/mol
Exact Mass480.20
IUPAC Name(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F
InChIInChI=1S/C28H30ClFN2O2/c1-2-3-17-31-28(34)26(18-21-11-5-4-6-12-21)32(20-23-14-7-9-15-24(23)29)27(33)19-22-13-8-10-16-25(22)30/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeySIUNBWDZAUPKLH-AREMUKBSSA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133206988
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258771
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100706250
N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204493
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100616473
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100688664
(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100606743
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641892

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide (CID 100616498) is (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F.
What is the InChIKey of (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SIUNBWDZAUPKLH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30ClFN2O2/c1-2-3-17-31-28(34)26(18-21-11-5-4-6-12-21)32(20-23-14-7-9-15-24(23)29)27(33)19-22-13-8-10-16-25(22)30/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 481.01 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100616498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).