(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide

C22H18ClF2N3OS — CID 167306751

IUPAC(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide
SMILESC[C@@H](C[C@@H](N)c1ccc(-c2ccc(C#N)c(F)c2)s1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClF2N3OS/c1-12(22(29)28-15-4-5-17(24)16(23)10-15)8-19(27)21-7-6-20(30-21)13-2-3-14(11-26)18(25)9-13/h2-7,9-10,12,19H,8,27H2,1H3,(H,28,29)/t12-,19+/m0/s1
InChIKeyYJXVBLLZLIGPJI-HXPMCKFVSA-N
MW445.92 g/mol
LogP5.88
Rot. Bonds6

About (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide

(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide (PubChem CID 167306751) has the molecular formula C22H18ClF2N3OS and a molecular weight of 445.92 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide
PubChem CID167306751
Molecular FormulaC22H18ClF2N3OS
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide
SMILESC[C@@H](C[C@@H](N)c1ccc(-c2ccc(C#N)c(F)c2)s1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClF2N3OS/c1-12(22(29)28-15-4-5-17(24)16(23)10-15)8-19(27)21-7-6-20(30-21)13-2-3-14(11-26)18(25)9-13/h2-7,9-10,12,19H,8,27H2,1H3,(H,28,29)/t12-,19+/m0/s1
InChIKeyYJXVBLLZLIGPJI-HXPMCKFVSA-N
XLogP5.88
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)butanamide
CID 156570424
(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide
CID 142419950
(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide
CID 156570204
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
4-amino-N-(3-bromo-4-fluorophenyl)-4-(4-bromothiophen-2-yl)-2-methylbutanamide
CID 156570202
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
2-amino-N-(3-chloro-4-fluorophenyl)pentanamide
CID 43650208
3-[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]butan-1-amine
CID 82542399
2-amino-N-(4-chloro-3-cyanophenyl)propanamide
CID 43703829
N-(4-chloro-3-cyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196264
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide?
The IUPAC name of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide (CID 167306751) is (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide?
The canonical SMILES for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide is C[C@@H](C[C@@H](N)c1ccc(-c2ccc(C#N)c(F)c2)s1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide?
The InChIKey is YJXVBLLZLIGPJI-HXPMCKFVSA-N. The full InChI is InChI=1S/C22H18ClF2N3OS/c1-12(22(29)28-15-4-5-17(24)16(23)10-15)8-19(27)21-7-6-20(30-21)13-2-3-14(11-26)18(25)9-13/h2-7,9-10,12,19H,8,27H2,1H3,(H,28,29)/t12-,19+/m0/s1.
What are the key properties of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide?
(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide has a molecular weight of 445.92 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide is sourced from PubChem (CID 167306751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).