(3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide

C20H22ClFN2O2 — CID 71522018

IUPAC(3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide
SMILESCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccccc2)c1F
InChIInChI=1S/C20H22ClFN2O2/c1-3-16(24-12(2)11-17(23)25)14-9-10-15(21)18(19(14)22)20(26)13-7-5-4-6-8-13/h4-10,12,16,24H,3,11H2,1-2H3,(H2,23,25)/t12-,16+/m0/s1
InChIKeyJZQJCFPNAGFNDZ-BLLLJJGKSA-N
MW376.86 g/mol
LogP4.01
Rot. Bonds8

About (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide

(3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide (PubChem CID 71522018) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide
PubChem CID71522018
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide
SMILESCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccccc2)c1F
InChIInChI=1S/C20H22ClFN2O2/c1-3-16(24-12(2)11-17(23)25)14-9-10-15(21)18(19(14)22)20(26)13-7-5-4-6-8-13/h4-10,12,16,24H,3,11H2,1-2H3,(H2,23,25)/t12-,16+/m0/s1
InChIKeyJZQJCFPNAGFNDZ-BLLLJJGKSA-N
XLogP4.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide?
The IUPAC name of (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide (CID 71522018) is (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide.
What is the SMILES notation for (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide?
The canonical SMILES for (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide is CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccccc2)c1F.
What is the InChIKey of (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide?
The InChIKey is JZQJCFPNAGFNDZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-3-16(24-12(2)11-17(23)25)14-9-10-15(21)18(19(14)22)20(26)13-7-5-4-6-8-13/h4-10,12,16,24H,3,11H2,1-2H3,(H2,23,25)/t12-,16+/m0/s1.
What are the key properties of (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide?
(3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide has a molecular weight of 376.86 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-(3-benzoyl-4-chloro-2-fluorophenyl)propyl]amino]butanamide is sourced from PubChem (CID 71522018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).