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

C29H20ClF3N4O2 — CID 71739707

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H20ClF3N4O2/c1-39-26-15-19(8-9-25(26)30)27-24(18-10-12-34-13-11-18)17-37(36-27)23-7-3-6-22(16-23)35-28(38)20-4-2-5-21(14-20)29(31,32)33/h2-17H,1H3,(H,35,38)
InChIKeyKJJFHHZWHXEKEA-UHFFFAOYSA-N
MW548.95 g/mol
LogP7.53
Rot. Bonds6

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

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71739707) has the molecular formula C29H20ClF3N4O2 and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71739707
Molecular FormulaC29H20ClF3N4O2
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H20ClF3N4O2/c1-39-26-15-19(8-9-25(26)30)27-24(18-10-12-34-13-11-18)17-37(36-27)23-7-3-6-22(16-23)35-28(38)20-4-2-5-21(14-20)29(31,32)33/h2-17H,1H3,(H,35,38)
InChIKeyKJJFHHZWHXEKEA-UHFFFAOYSA-N
XLogP7.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71739707) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KJJFHHZWHXEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O2/c1-39-26-15-19(8-9-25(26)30)27-24(18-10-12-34-13-11-18)17-37(36-27)23-7-3-6-22(16-23)35-28(38)20-4-2-5-21(14-20)29(31,32)33/h2-17H,1H3,(H,35,38).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.95 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71739707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).