4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C32H26F4N4O3 — CID 118677316

IUPAC4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCCCN(C(=O)c1ccc(F)c(-c2ccccc2OC)c1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C32H26F4N4O3/c1-3-18-39(31(41)22-10-17-28(33)27(19-22)26-6-4-5-7-29(26)42-2)23-11-8-21(9-12-23)30-37-20-40(38-30)24-13-15-25(16-14-24)43-32(34,35)36/h4-17,19-20H,3,18H2,1-2H3
InChIKeyFKCUJXDRYPAWHU-UHFFFAOYSA-N
MW590.58 g/mol
LogP7.70
Rot. Bonds9

About 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677316) has the molecular formula C32H26F4N4O3 and a molecular weight of 590.58 g/mol. Its IUPAC name is 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID118677316
Molecular FormulaC32H26F4N4O3
Molecular Weight590.58 g/mol
Exact Mass590.19
IUPAC Name4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCCCN(C(=O)c1ccc(F)c(-c2ccccc2OC)c1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C32H26F4N4O3/c1-3-18-39(31(41)22-10-17-28(33)27(19-22)26-6-4-5-7-29(26)42-2)23-11-8-21(9-12-23)30-37-20-40(38-30)24-13-15-25(16-14-24)43-32(34,35)36/h4-17,19-20H,3,18H2,1-2H3
InChIKeyFKCUJXDRYPAWHU-UHFFFAOYSA-N
XLogP7.70
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide
CID 118677326
4-fluoro-3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677314
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 118675053
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
1-(2-ethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675229
2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
CID 138680796
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 148736282

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677316) is 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is CCCN(C(=O)c1ccc(F)c(-c2ccccc2OC)c1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is FKCUJXDRYPAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N4O3/c1-3-18-39(31(41)22-10-17-28(33)27(19-22)26-6-4-5-7-29(26)42-2)23-11-8-21(9-12-23)30-37-20-40(38-30)24-13-15-25(16-14-24)43-32(34,35)36/h4-17,19-20H,3,18H2,1-2H3.
What are the key properties of 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 590.58 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methoxyphenyl)-N-propyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).