N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H20ClF3N4O2 — CID 155532196

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

About N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155532196) has the molecular formula C29H20ClF3N4O2 and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID155532196
Molecular FormulaC29H20ClF3N4O2
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC NameN-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIInChI=1S/C29H20ClF3N4O2/c1-39-25-14-20(13-22(30)15-25)27-26(18-8-10-34-11-9-18)17-37(36-27)24-7-3-6-23(16-24)35-28(38)19-4-2-5-21(12-19)29(31,32)33/h2-17H,1H3,(H,35,38)
InChIKeyZDCREVIPQWVMFN-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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Related Compounds

4-chloro-N-(4-(3-(4-chloro-3-hydroxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 56649573
5-chloro-2-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188602
5-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188605
5-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188606
1-[3-[3-(4-Chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71739570
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
CID 71739572
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 71739573
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71739707
4-chloro-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71739708
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 71739709
N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155510358
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
CID 155512053

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 155532196) is N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1.
What is the InChIKey of N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZDCREVIPQWVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O2/c1-39-25-14-20(13-22(30)15-25)27-26(18-8-10-34-11-9-18)17-37(36-27)24-7-3-6-23(16-24)35-28(38)19-4-2-5-21(12-19)29(31,32)33/h2-17H,1H3,(H,35,38).
What are the key properties of N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-(3-chloro-5-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-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155532196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).