N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C25H18ClF9N8O2 — CID 154621911

IUPACN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H18ClF9N8O2/c26-14-5-3-13(4-6-14)18-40-42(11-17-37-12-43(39-17)19-15(23(27,28)29)2-1-9-36-19)21(45)41(18)10-16(24(30,31)32)38-20(44)22(7-8-22)25(33,34)35/h1-6,9,12,16H,7-8,10-11H2,(H,38,44)
InChIKeyFYOZKCPPNGGSSM-UHFFFAOYSA-N
MW668.91 g/mol
LogP4.80
Rot. Bonds8

About N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 154621911) has the molecular formula C25H18ClF9N8O2 and a molecular weight of 668.91 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID154621911
Molecular FormulaC25H18ClF9N8O2
Molecular Weight668.91 g/mol
Exact Mass668.11
IUPAC NameN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H18ClF9N8O2/c26-14-5-3-13(4-6-14)18-40-42(11-17-37-12-43(39-17)19-15(23(27,28)29)2-1-9-36-19)21(45)41(18)10-16(24(30,31)32)38-20(44)22(7-8-22)25(33,34)35/h1-6,9,12,16H,7-8,10-11H2,(H,38,44)
InChIKeyFYOZKCPPNGGSSM-UHFFFAOYSA-N
XLogP4.80
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 154621911) is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is FYOZKCPPNGGSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF9N8O2/c26-14-5-3-13(4-6-14)18-40-42(11-17-37-12-43(39-17)19-15(23(27,28)29)2-1-9-36-19)21(45)41(18)10-16(24(30,31)32)38-20(44)22(7-8-22)25(33,34)35/h1-6,9,12,16H,7-8,10-11H2,(H,38,44).
What are the key properties of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 668.91 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 154621911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).