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

C19H16F4N4O2 — CID 15723994

IUPACN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
SMILESC[C@@H](NC(=O)c1cc(F)ccc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F4N4O2/c1-11(26-18(28)14-6-12(20)3-5-16(14)22)19(29,8-27-10-24-9-25-27)15-4-2-13(21)7-17(15)23/h2-7,9-11,29H,8H2,1H3,(H,26,28)/t11-,19-/m1/s1
InChIKeyYIECBFKJFPXHHK-NSPYISDASA-N
MW408.36 g/mol
LogP2.54
Rot. Bonds6

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

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide (PubChem CID 15723994) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
PubChem CID15723994
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
SMILESC[C@@H](NC(=O)c1cc(F)ccc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F4N4O2/c1-11(26-18(28)14-6-12(20)3-5-16(14)22)19(29,8-27-10-24-9-25-27)15-4-2-13(21)7-17(15)23/h2-7,9-11,29H,8H2,1H3,(H,26,28)/t11-,19-/m1/s1
InChIKeyYIECBFKJFPXHHK-NSPYISDASA-N
XLogP2.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
CID 67867855
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
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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 67556562
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
[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
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
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
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 N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide?
The IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide (CID 15723994) is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide is C[C@@H](NC(=O)c1cc(F)ccc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide?
The InChIKey is YIECBFKJFPXHHK-NSPYISDASA-N. The full InChI is InChI=1S/C19H16F4N4O2/c1-11(26-18(28)14-6-12(20)3-5-16(14)22)19(29,8-27-10-24-9-25-27)15-4-2-13(21)7-17(15)23/h2-7,9-11,29H,8H2,1H3,(H,26,28)/t11-,19-/m1/s1.
What are the key properties of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide?
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide has a molecular weight of 408.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 15723994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).