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

C32H25ClF3N5O3 — CID 71739967

IUPACN-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H25ClF3N5O3/c33-27-6-4-21(17-29(27)42)30-25(20-8-10-37-11-9-20)19-41(39-30)24-3-1-2-23(18-24)38-31(43)22-5-7-28(26(16-22)32(34,35)36)40-12-14-44-15-13-40/h1-11,16-19,42H,12-15H2,(H,38,43)
InChIKeyXGEXNJLMBQAOEX-UHFFFAOYSA-N
MW620.03 g/mol
LogP7.07
Rot. Bonds6

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

N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 71739967) has the molecular formula C32H25ClF3N5O3 and a molecular weight of 620.03 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID71739967
Molecular FormulaC32H25ClF3N5O3
Molecular Weight620.03 g/mol
Exact Mass619.16
IUPAC NameN-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H25ClF3N5O3/c33-27-6-4-21(17-29(27)42)30-25(20-8-10-37-11-9-20)19-41(39-30)24-3-1-2-23(18-24)38-31(43)22-5-7-28(26(16-22)32(34,35)36)40-12-14-44-15-13-40/h1-11,16-19,42H,12-15H2,(H,38,43)
InChIKeyXGEXNJLMBQAOEX-UHFFFAOYSA-N
XLogP7.07
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 155524889
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155525737
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155536944
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 155540640
N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155545239
3,4-dichloro-N-(4-(3-(4-chloro-3-hydroxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 56649574
3,5-dichloro-N-(4-(3-(4-chloro-3-hydroxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 56935331

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 71739967) is N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is XGEXNJLMBQAOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N5O3/c33-27-6-4-21(17-29(27)42)30-25(20-8-10-37-11-9-20)19-41(39-30)24-3-1-2-23(18-24)38-31(43)22-5-7-28(26(16-22)32(34,35)36)40-12-14-44-15-13-40/h1-11,16-19,42H,12-15H2,(H,38,43).
What are the key properties of N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 620.03 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71739967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).