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

C23H27Cl2FN2O2 — CID 132717778

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H27Cl2FN2O2/c1-4-21(23(30)27-13-15(2)3)28(14-17-7-8-18(24)12-20(17)25)22(29)11-16-5-9-19(26)10-6-16/h5-10,12,15,21H,4,11,13-14H2,1-3H3,(H,27,30)
InChIKeyNLXMICJKYSYARU-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.25
Rot. Bonds9

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

2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132717778) has the molecular formula C23H27Cl2FN2O2 and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132717778
Molecular FormulaC23H27Cl2FN2O2
Molecular Weight453.39 g/mol
Exact Mass452.14
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H27Cl2FN2O2/c1-4-21(23(30)27-13-15(2)3)28(14-17-7-8-18(24)12-20(17)25)22(29)11-16-5-9-19(26)10-6-16/h5-10,12,15,21H,4,11,13-14H2,1-3H3,(H,27,30)
InChIKeyNLXMICJKYSYARU-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 132717790
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100725426
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132708841
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 132717812
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propylpropanamide
CID 132667697
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132712765
2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670432
2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-ethylbutanamide
CID 132659399
2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738517
2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132946888
2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132984840
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100723818

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132717778) is 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is NLXMICJKYSYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O2/c1-4-21(23(30)27-13-15(2)3)28(14-17-7-8-18(24)12-20(17)25)22(29)11-16-5-9-19(26)10-6-16/h5-10,12,15,21H,4,11,13-14H2,1-3H3,(H,27,30).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 453.39 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132717778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).