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

C25H21ClF2N4O2 — CID 5480572

IUPAC3-(4-chlorophenyl)-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)c1cccc(-c2ccc(Cl)cc2)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H21ClF2N4O2/c1-16(25(34,13-32-15-29-14-30-32)22-10-9-21(27)12-23(22)28)31-24(33)19-4-2-3-18(11-19)17-5-7-20(26)8-6-17/h2-12,14-16,34H,13H2,1H3,(H,31,33)/t16-,25-/m1/s1
InChIKeyDIKZHRFXIOLRQM-PUAOIOHZSA-N
MW482.92 g/mol
LogP4.58
Rot. Bonds7

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

3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide (PubChem CID 5480572) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
PubChem CID5480572
Molecular FormulaC25H21ClF2N4O2
Molecular Weight482.92 g/mol
Exact Mass482.13
IUPAC Name3-(4-chlorophenyl)-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)c1cccc(-c2ccc(Cl)cc2)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H21ClF2N4O2/c1-16(25(34,13-32-15-29-14-30-32)22-10-9-21(27)12-23(22)28)31-24(33)19-4-2-3-18(11-19)17-5-7-20(26)8-6-17/h2-12,14-16,34H,13H2,1H3,(H,31,33)/t16-,25-/m1/s1
InChIKeyDIKZHRFXIOLRQM-PUAOIOHZSA-N
XLogP4.58
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide (CID 5480572) is 3-(4-chlorophenyl)-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 3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 3-(4-chlorophenyl)-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)c1cccc(-c2ccc(Cl)cc2)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The InChIKey is DIKZHRFXIOLRQM-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c1-16(25(34,13-32-15-29-14-30-32)22-10-9-21(27)12-23(22)28)31-24(33)19-4-2-3-18(11-19)17-5-7-20(26)8-6-17/h2-12,14-16,34H,13H2,1H3,(H,31,33)/t16-,25-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
3-(4-chlorophenyl)-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 482.92 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-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 5480572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).