N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide

C23H27Cl2FN2O2 — CID 132717790

IUPACN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H27Cl2FN2O2/c1-4-15(3)27-23(30)21(5-2)28(14-17-8-9-18(24)13-20(17)25)22(29)12-16-6-10-19(26)11-7-16/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,27,30)
InChIKeyJPWCRSXXDRXAGL-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.40
Rot. Bonds9

About N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide (PubChem CID 132717790) has the molecular formula C23H27Cl2FN2O2 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
PubChem CID132717790
Molecular FormulaC23H27Cl2FN2O2
Molecular Weight453.39 g/mol
Exact Mass452.14
IUPAC NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H27Cl2FN2O2/c1-4-15(3)27-23(30)21(5-2)28(14-17-8-9-18(24)13-20(17)25)22(29)12-16-6-10-19(26)11-7-16/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,27,30)
InChIKeyJPWCRSXXDRXAGL-UHFFFAOYSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100725426
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132717778
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100723818
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100697883
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712783
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725542
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 132717812
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100580244
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693779
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132703691
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]butanamide
CID 100725703
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
CID 100724107

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide (CID 132717790) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide?
The InChIKey is JPWCRSXXDRXAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O2/c1-4-15(3)27-23(30)21(5-2)28(14-17-8-9-18(24)13-20(17)25)22(29)12-16-6-10-19(26)11-7-16/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,27,30).
What are the key properties of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide?
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide has a molecular weight of 453.39 g/mol, XLogP of 5.40, 9 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-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide is sourced from PubChem (CID 132717790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).