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

C19H17ClF2N4O2 — CID 5481906

IUPAC4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H17ClF2N4O2/c1-12(25-18(27)13-2-4-14(20)5-3-13)19(28,9-26-11-23-10-24-26)16-7-6-15(21)8-17(16)22/h2-8,10-12,28H,9H2,1H3,(H,25,27)/t12-,19-/m1/s1
InChIKeyHFKZQSLASHSBRA-CWTRNNRKSA-N
MW406.82 g/mol
LogP2.92
Rot. Bonds6

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

4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide (PubChem CID 5481906) has the molecular formula C19H17ClF2N4O2 and a molecular weight of 406.82 g/mol. Its IUPAC name is 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
PubChem CID5481906
Molecular FormulaC19H17ClF2N4O2
Molecular Weight406.82 g/mol
Exact Mass406.10
IUPAC Name4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H17ClF2N4O2/c1-12(25-18(27)13-2-4-14(20)5-3-13)19(28,9-26-11-23-10-24-26)16-7-6-15(21)8-17(16)22/h2-8,10-12,28H,9H2,1H3,(H,25,27)/t12-,19-/m1/s1
InChIKeyHFKZQSLASHSBRA-CWTRNNRKSA-N
XLogP2.92
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide (CID 5481906) is 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The InChIKey is HFKZQSLASHSBRA-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H17ClF2N4O2/c1-12(25-18(27)13-2-4-14(20)5-3-13)19(28,9-26-11-23-10-24-26)16-7-6-15(21)8-17(16)22/h2-8,10-12,28H,9H2,1H3,(H,25,27)/t12-,19-/m1/s1.
What are the key properties of 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide has a molecular weight of 406.82 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 5481906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).