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

C28H17Cl2F3N4O2 — CID 56649573

IUPAC4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17Cl2F3N4O2/c29-23-7-2-18(13-22(23)28(31,32)33)27(39)35-19-3-5-20(6-4-19)37-15-21(16-9-11-34-12-10-16)26(36-37)17-1-8-24(30)25(38)14-17/h1-15,38H,(H,35,39)
InChIKeyUUIFTVPJXMQLLR-UHFFFAOYSA-N
MW569.37 g/mol
LogP7.88
Rot. Bonds5

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

4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 56649573) has the molecular formula C28H17Cl2F3N4O2 and a molecular weight of 569.37 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID56649573
Molecular FormulaC28H17Cl2F3N4O2
Molecular Weight569.37 g/mol
Exact Mass568.07
IUPAC Name4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17Cl2F3N4O2/c29-23-7-2-18(13-22(23)28(31,32)33)27(39)35-19-3-5-20(6-4-19)37-15-21(16-9-11-34-12-10-16)26(36-37)17-1-8-24(30)25(38)14-17/h1-15,38H,(H,35,39)
InChIKeyUUIFTVPJXMQLLR-UHFFFAOYSA-N
XLogP7.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.37
LogP ≤ 57.88
H-Bond Donors ≤ 52
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-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 56649573) is 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UUIFTVPJXMQLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F3N4O2/c29-23-7-2-18(13-22(23)28(31,32)33)27(39)35-19-3-5-20(6-4-19)37-15-21(16-9-11-34-12-10-16)26(36-37)17-1-8-24(30)25(38)14-17/h1-15,38H,(H,35,39).
What are the key properties of 4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 569.37 g/mol, XLogP of 7.88, 5 rotatable bonds, 2 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-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).