3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide

C16H20ClFN4O — CID 129417209

IUPAC3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
SMILESCC(C)[C@@H](Cn1nccn1)NC(=O)CCc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN4O/c1-11(2)15(10-22-19-7-8-20-22)21-16(23)6-4-12-3-5-13(17)14(18)9-12/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyMEGXTBBEIMTASW-OAHLLOKOSA-N
MW338.81 g/mol
LogP2.84
Rot. Bonds7

About 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide

3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide (PubChem CID 129417209) has the molecular formula C16H20ClFN4O and a molecular weight of 338.81 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
PubChem CID129417209
Molecular FormulaC16H20ClFN4O
Molecular Weight338.81 g/mol
Exact Mass338.13
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
SMILESCC(C)[C@@H](Cn1nccn1)NC(=O)CCc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN4O/c1-11(2)15(10-22-19-7-8-20-22)21-16(23)6-4-12-3-5-13(17)14(18)9-12/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyMEGXTBBEIMTASW-OAHLLOKOSA-N
XLogP2.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide (CID 129417209) is 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide is CC(C)[C@@H](Cn1nccn1)NC(=O)CCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
The InChIKey is MEGXTBBEIMTASW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20ClFN4O/c1-11(2)15(10-22-19-7-8-20-22)21-16(23)6-4-12-3-5-13(17)14(18)9-12/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,23)/t15-/m1/s1.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide has a molecular weight of 338.81 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide is sourced from PubChem (CID 129417209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).