5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide

C17H15ClF2N4O2S — CID 15723979

IUPAC5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H15ClF2N4O2S/c1-10(23-16(25)14-4-5-15(18)27-14)17(26,7-24-9-21-8-22-24)12-3-2-11(19)6-13(12)20/h2-6,8-10,26H,7H2,1H3,(H,23,25)/t10-,17-/m1/s1
InChIKeyAESQWLPOXLAREU-BMLIUANNSA-N
MW412.85 g/mol
LogP2.98
Rot. Bonds6

About 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide

5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide (PubChem CID 15723979) has the molecular formula C17H15ClF2N4O2S and a molecular weight of 412.85 g/mol. Its IUPAC name is 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
PubChem CID15723979
Molecular FormulaC17H15ClF2N4O2S
Molecular Weight412.85 g/mol
Exact Mass412.06
IUPAC Name5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H15ClF2N4O2S/c1-10(23-16(25)14-4-5-15(18)27-14)17(26,7-24-9-21-8-22-24)12-3-2-11(19)6-13(12)20/h2-6,8-10,26H,7H2,1H3,(H,23,25)/t10-,17-/m1/s1
InChIKeyAESQWLPOXLAREU-BMLIUANNSA-N
XLogP2.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluorobenzamide
CID 10692655
3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 10672607
N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
CID 67867855
2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide
CID 54454188
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide
CID 5481898
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide (CID 15723979) is 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(Cl)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide?
The InChIKey is AESQWLPOXLAREU-BMLIUANNSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2S/c1-10(23-16(25)14-4-5-15(18)27-14)17(26,7-24-9-21-8-22-24)12-3-2-11(19)6-13(12)20/h2-6,8-10,26H,7H2,1H3,(H,23,25)/t10-,17-/m1/s1.
What are the key properties of 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide has a molecular weight of 412.85 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 15723979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).