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

C25H21ClF2N4O2 — CID 67557222

IUPACN-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(O)(c1ccc(F)cc1F)C(c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C25H21ClF2N4O2/c1-16(31-24(33)18-5-3-2-4-6-18)25(34,21-12-11-20(27)13-22(21)28)23(32-15-29-14-30-32)17-7-9-19(26)10-8-17/h2-16,23,34H,1H3,(H,31,33)
InChIKeyYCHZUGTYOHEWTD-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.51
Rot. Bonds7

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

N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide (PubChem CID 67557222) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
PubChem CID67557222
Molecular FormulaC25H21ClF2N4O2
Molecular Weight482.92 g/mol
Exact Mass482.13
IUPAC NameN-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(O)(c1ccc(F)cc1F)C(c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C25H21ClF2N4O2/c1-16(31-24(33)18-5-3-2-4-6-18)25(34,21-12-11-20(27)13-22(21)28)23(32-15-29-14-30-32)17-7-9-19(26)10-8-17/h2-16,23,34H,1H3,(H,31,33)
InChIKeyYCHZUGTYOHEWTD-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 67556563
N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 2332953
N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
CID 67867855
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
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
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
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
2-chloro-4-fluoro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31438784
N-[(S)-(4-chlorophenyl)-phenylmethyl]-3-fluorobenzamide
CID 973229

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide (CID 67557222) is N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide is CC(NC(=O)c1ccccc1)C(O)(c1ccc(F)cc1F)C(c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
The InChIKey is YCHZUGTYOHEWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c1-16(31-24(33)18-5-3-2-4-6-18)25(34,21-12-11-20(27)13-22(21)28)23(32-15-29-14-30-32)17-7-9-19(26)10-8-17/h2-16,23,34H,1H3,(H,31,33).
What are the key properties of N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide?
N-[4-(4-chlorophenyl)-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 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 67557222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).