(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen

C21H25ClFN3O2 — CID 161416596

IUPAC(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen
SMILESCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccc(C#N)c2)c1F.[H][H].[H][H]
InChIInChI=1S/C21H21ClFN3O2.2H2/c1-3-17(26-12(2)9-18(25)27)15-7-8-16(22)19(20(15)23)21(28)14-6-4-5-13(10-14)11-24;;/h4-8,10,12,17,26H,3,9H2,1-2H3,(H2,25,27);2*1H/t12-,17+;;/m0../s1
InChIKeyVWDXFSRBWUEUMB-DRKUOXCFSA-N
MW405.90 g/mol
LogP4.38
Rot. Bonds8

About (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen

(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen (PubChem CID 161416596) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen
PubChem CID161416596
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen
SMILESCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccc(C#N)c2)c1F.[H][H].[H][H]
InChIInChI=1S/C21H21ClFN3O2.2H2/c1-3-17(26-12(2)9-18(25)27)15-7-8-16(22)19(20(15)23)21(28)14-6-4-5-13(10-14)11-24;;/h4-8,10,12,17,26H,3,9H2,1-2H3,(H2,25,27);2*1H/t12-,17+;;/m0../s1
InChIKeyVWDXFSRBWUEUMB-DRKUOXCFSA-N
XLogP4.38
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen with MolForge

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Related Compounds

(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
CID 140655296
(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide
CID 147520736
(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide
CID 161391780
3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide
CID 121493719
3-(3-aminopentanoyl)benzonitrile
CID 81463391
(2R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
CID 99636952
3-(4-cyano-2-fluoroanilino)butanamide
CID 115685019
tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
CID 123996420
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-cyano-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 4822223
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen?
The IUPAC name of (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen (CID 161416596) is (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen.
What is the SMILES notation for (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen?
The canonical SMILES for (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen is CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccc(C#N)c2)c1F.[H][H].[H][H].
What is the InChIKey of (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen?
The InChIKey is VWDXFSRBWUEUMB-DRKUOXCFSA-N. The full InChI is InChI=1S/C21H21ClFN3O2.2H2/c1-3-17(26-12(2)9-18(25)27)15-7-8-16(22)19(20(15)23)21(28)14-6-4-5-13(10-14)11-24;;/h4-8,10,12,17,26H,3,9H2,1-2H3,(H2,25,27);2*1H/t12-,17+;;/m0../s1.
What are the key properties of (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen?
(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen has a molecular weight of 405.90 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen is sourced from PubChem (CID 161416596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).