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

C28H18ClF3N4O2 — CID 155540164

IUPACN-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF3N4O2/c29-24-14-18(7-8-25(24)37)26-23(17-9-11-33-12-10-17)16-36(35-26)22-6-2-5-21(15-22)34-27(38)19-3-1-4-20(13-19)28(30,31)32/h1-16,37H,(H,34,38)
InChIKeyGJFUXDMKXYAXER-UHFFFAOYSA-N
MW534.93 g/mol
LogP7.23
Rot. Bonds5

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

N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155540164) has the molecular formula C28H18ClF3N4O2 and a molecular weight of 534.93 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID155540164
Molecular FormulaC28H18ClF3N4O2
Molecular Weight534.93 g/mol
Exact Mass534.11
IUPAC NameN-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF3N4O2/c29-24-14-18(7-8-25(24)37)26-23(17-9-11-33-12-10-17)16-36(35-26)22-6-2-5-21(15-22)34-27(38)19-3-1-4-20(13-19)28(30,31)32/h1-16,37H,(H,34,38)
InChIKeyGJFUXDMKXYAXER-UHFFFAOYSA-N
XLogP7.23
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 155540164) is N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GJFUXDMKXYAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O2/c29-24-14-18(7-8-25(24)37)26-23(17-9-11-33-12-10-17)16-36(35-26)22-6-2-5-21(15-22)34-27(38)19-3-1-4-20(13-19)28(30,31)32/h1-16,37H,(H,34,38).
What are the key properties of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.93 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155540164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).