4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H19Cl2F3N4O2 — CID 56649575

IUPAC4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H19Cl2F3N4O2/c1-40-26-15-18(2-9-25(26)31)27-22(17-10-12-35-13-11-17)16-38(37-27)21-6-4-20(5-7-21)36-28(39)19-3-8-24(30)23(14-19)29(32,33)34/h2-16H,1H3,(H,36,39)
InChIKeyQAYJETRMHQAPHA-UHFFFAOYSA-N
MW583.40 g/mol
LogP8.19
Rot. Bonds6

About 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 56649575) has the molecular formula C29H19Cl2F3N4O2 and a molecular weight of 583.40 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID56649575
Molecular FormulaC29H19Cl2F3N4O2
Molecular Weight583.40 g/mol
Exact Mass582.08
IUPAC Name4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H19Cl2F3N4O2/c1-40-26-15-18(2-9-25(26)31)27-22(17-10-12-35-13-11-17)16-38(37-27)21-6-4-20(5-7-21)36-28(39)19-3-8-24(30)23(14-19)29(32,33)34/h2-16H,1H3,(H,36,39)
InChIKeyQAYJETRMHQAPHA-UHFFFAOYSA-N
XLogP8.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.40
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 56649575) is 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QAYJETRMHQAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2F3N4O2/c1-40-26-15-18(2-9-25(26)31)27-22(17-10-12-35-13-11-17)16-38(37-27)21-6-4-20(5-7-21)36-28(39)19-3-8-24(30)23(14-19)29(32,33)34/h2-16H,1H3,(H,36,39).
What are the key properties of 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 583.40 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56649575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).