2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

C25H19Cl2F3N4O2 — CID 42777288

IUPAC2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C25H19Cl2F3N4O2/c1-14(2)36-24-32-22(15-3-5-16(6-4-15)25(28,29)30)34(33-24)19-10-8-18(9-11-19)31-23(35)20-12-7-17(26)13-21(20)27/h3-14H,1-2H3,(H,31,35)
InChIKeySXLHNGKBSDOIIS-UHFFFAOYSA-N
MW535.35 g/mol
LogP7.30
Rot. Bonds6

About 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42777288) has the molecular formula C25H19Cl2F3N4O2 and a molecular weight of 535.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID42777288
Molecular FormulaC25H19Cl2F3N4O2
Molecular Weight535.35 g/mol
Exact Mass534.08
IUPAC Name2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C25H19Cl2F3N4O2/c1-14(2)36-24-32-22(15-3-5-16(6-4-15)25(28,29)30)34(33-24)19-10-8-18(9-11-19)31-23(35)20-12-7-17(26)13-21(20)27/h3-14H,1-2H3,(H,31,35)
InChIKeySXLHNGKBSDOIIS-UHFFFAOYSA-N
XLogP7.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.35
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
CID 3674172
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3368947
2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777323
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1026744
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026778
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 4252736
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42777288) is 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1.
What is the InChIKey of 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is SXLHNGKBSDOIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N4O2/c1-14(2)36-24-32-22(15-3-5-16(6-4-15)25(28,29)30)34(33-24)19-10-8-18(9-11-19)31-23(35)20-12-7-17(26)13-21(20)27/h3-14H,1-2H3,(H,31,35).
What are the key properties of 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 535.35 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42777288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).