(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide

C19H20ClFN4OS — CID 142419950

IUPAC(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide
SMILESC[C@H](C[C@H](C)c1ccc(-c2ncnn2C)s1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN4OS/c1-11(16-6-7-17(27-16)18-22-10-23-25(18)3)8-12(2)19(26)24-13-4-5-15(21)14(20)9-13/h4-7,9-12H,8H2,1-3H3,(H,24,26)/t11-,12+/m0/s1
InChIKeyGOFKEKZMOYANPE-NWDGAFQWSA-N
MW406.91 g/mol
LogP5.10
Rot. Bonds6

About (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide

(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide (PubChem CID 142419950) has the molecular formula C19H20ClFN4OS and a molecular weight of 406.91 g/mol. Its IUPAC name is (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide
PubChem CID142419950
Molecular FormulaC19H20ClFN4OS
Molecular Weight406.91 g/mol
Exact Mass406.10
IUPAC Name(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide
SMILESC[C@H](C[C@H](C)c1ccc(-c2ncnn2C)s1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN4OS/c1-11(16-6-7-17(27-16)18-22-10-23-25(18)3)8-12(2)19(26)24-13-4-5-15(21)14(20)9-13/h4-7,9-12H,8H2,1-3H3,(H,24,26)/t11-,12+/m0/s1
InChIKeyGOFKEKZMOYANPE-NWDGAFQWSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)butanamide
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CID 167306751
(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
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3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101619
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
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CID 1256201
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
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(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide?
The IUPAC name of (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) is (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide.
What is the SMILES notation for (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide?
The canonical SMILES for (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide is C[C@H](C[C@H](C)c1ccc(-c2ncnn2C)s1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide?
The InChIKey is GOFKEKZMOYANPE-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H20ClFN4OS/c1-11(16-6-7-17(27-16)18-22-10-23-25(18)3)8-12(2)19(26)24-13-4-5-15(21)14(20)9-13/h4-7,9-12H,8H2,1-3H3,(H,24,26)/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide?
(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide has a molecular weight of 406.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide is sourced from PubChem (CID 142419950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).