4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide

C31H26F3N4OP — CID 58481677

IUPAC4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide
SMILESCc1cc(Cn2cc(CNC(=O)c3ccc(P(c4ccccc4)c4ccccc4)cc3)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H26F3N4OP/c1-22-16-23(18-25(17-22)31(32,33)34)20-38-21-26(36-37-38)19-35-30(39)24-12-14-29(15-13-24)40(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-18,21H,19-20H2,1H3,(H,35,39)
InChIKeyZPNRBPHMYOCOHH-UHFFFAOYSA-N
MW558.54 g/mol
LogP5.34
Rot. Bonds8

About 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide

4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide (PubChem CID 58481677) has the molecular formula C31H26F3N4OP and a molecular weight of 558.54 g/mol. Its IUPAC name is 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide
PubChem CID58481677
Molecular FormulaC31H26F3N4OP
Molecular Weight558.54 g/mol
Exact Mass558.18
IUPAC Name4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide
SMILESCc1cc(Cn2cc(CNC(=O)c3ccc(P(c4ccccc4)c4ccccc4)cc3)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H26F3N4OP/c1-22-16-23(18-25(17-22)31(32,33)34)20-38-21-26(36-37-38)19-35-30(39)24-12-14-29(15-13-24)40(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-18,21H,19-20H2,1H3,(H,35,39)
InChIKeyZPNRBPHMYOCOHH-UHFFFAOYSA-N
XLogP5.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
2-amino-N-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778828
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 121196018
N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide
CID 137440635
N-[(1-benzyltriazol-4-yl)methyl]furan-2-carboxamide
CID 102109798
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
N-[(1-pyridin-3-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 121198065
1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
CID 90805878
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide (CID 58481677) is 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide is Cc1cc(Cn2cc(CNC(=O)c3ccc(P(c4ccccc4)c4ccccc4)cc3)nn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is ZPNRBPHMYOCOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N4OP/c1-22-16-23(18-25(17-22)31(32,33)34)20-38-21-26(36-37-38)19-35-30(39)24-12-14-29(15-13-24)40(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-18,21H,19-20H2,1H3,(H,35,39).
What are the key properties of 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide?
4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 558.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 58481677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).