(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide

C21H22ClF2N3O2 — CID 147520736

IUPAC(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide
SMILESCCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(C#N)c(F)c2)c1F
InChIInChI=1S/C21H22ClF2N3O2/c1-3-4-18(27-12(2)9-19(26)28)15-7-8-16(22)21(20(15)24)29-14-6-5-13(11-25)17(23)10-14/h5-8,10,12,18,27H,3-4,9H2,1-2H3,(H2,26,28)/t12-,18+/m0/s1
InChIKeyFLCNFFKZLZPMQT-KPZWWZAWSA-N
MW421.88 g/mol
LogP4.98
Rot. Bonds9

About (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide

(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide (PubChem CID 147520736) has the molecular formula C21H22ClF2N3O2 and a molecular weight of 421.88 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide
PubChem CID147520736
Molecular FormulaC21H22ClF2N3O2
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Name(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide
SMILESCCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(C#N)c(F)c2)c1F
InChIInChI=1S/C21H22ClF2N3O2/c1-3-4-18(27-12(2)9-19(26)28)15-7-8-16(22)21(20(15)24)29-14-6-5-13(11-25)17(23)10-14/h5-8,10,12,18,27H,3-4,9H2,1-2H3,(H2,26,28)/t12-,18+/m0/s1
InChIKeyFLCNFFKZLZPMQT-KPZWWZAWSA-N
XLogP4.98
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide with MolForge

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Related Compounds

(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
CID 71556731
(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen
CID 161416596
3-[1-(2,4-dichlorophenyl)propylamino]butanamide
CID 113342534
N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide
CID 140655371
4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 114068043
N-butyl-2-(4-cyano-3-fluorophenoxy)propanamide
CID 79822692
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
CID 143566165
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
3-amino-2-(4-cyano-3-fluorophenoxy)benzamide
CID 115935849
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide?
The IUPAC name of (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide (CID 147520736) is (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide.
What is the SMILES notation for (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide?
The canonical SMILES for (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide is CCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(C#N)c(F)c2)c1F.
What is the InChIKey of (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide?
The InChIKey is FLCNFFKZLZPMQT-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2/c1-3-4-18(27-12(2)9-19(26)28)15-7-8-16(22)21(20(15)24)29-14-6-5-13(11-25)17(23)10-14/h5-8,10,12,18,27H,3-4,9H2,1-2H3,(H2,26,28)/t12-,18+/m0/s1.
What are the key properties of (3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide?
(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide has a molecular weight of 421.88 g/mol, XLogP of 4.98, 9 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-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide is sourced from PubChem (CID 147520736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).