N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C29H20ClF6IN8O2 — CID 88565754

IUPACN-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(I)cc(C(=O)NCc2ccccc2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H20ClF6IN8O2/c1-15-10-17(37)11-19(26(46)39-13-16-6-3-2-4-7-16)22(15)40-27(47)21-12-18(41-45(21)25-20(30)8-5-9-38-25)14-44-42-23(28(31,32)33)24(43-44)29(34,35)36/h2-12H,13-14H2,1H3,(H,39,46)(H,40,47)
InChIKeyIHLJJYXWOXWQGH-UHFFFAOYSA-N
MW788.88 g/mol
LogP6.69
Rot. Bonds8

About N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 88565754) has the molecular formula C29H20ClF6IN8O2 and a molecular weight of 788.88 g/mol. Its IUPAC name is N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID88565754
Molecular FormulaC29H20ClF6IN8O2
Molecular Weight788.88 g/mol
Exact Mass788.03
IUPAC NameN-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(I)cc(C(=O)NCc2ccccc2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H20ClF6IN8O2/c1-15-10-17(37)11-19(26(46)39-13-16-6-3-2-4-7-16)22(15)40-27(47)21-12-18(41-45(21)25-20(30)8-5-9-38-25)14-44-42-23(28(31,32)33)24(43-44)29(34,35)36/h2-12H,13-14H2,1H3,(H,39,46)(H,40,47)
InChIKeyIHLJJYXWOXWQGH-UHFFFAOYSA-N
XLogP6.69
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 88565754) is N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(I)cc(C(=O)NCc2ccccc2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is IHLJJYXWOXWQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF6IN8O2/c1-15-10-17(37)11-19(26(46)39-13-16-6-3-2-4-7-16)22(15)40-27(47)21-12-18(41-45(21)25-20(30)8-5-9-38-25)14-44-42-23(28(31,32)33)24(43-44)29(34,35)36/h2-12H,13-14H2,1H3,(H,39,46)(H,40,47).
What are the key properties of N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 788.88 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88565754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).