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

C29H17ClF6N4O2 — CID 56935458

IUPACN-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H17ClF6N4O2/c30-24-6-1-17(13-25(24)41)26-23(16-7-9-37-10-8-16)15-40(39-26)22-4-2-21(3-5-22)38-27(42)18-11-19(28(31,32)33)14-20(12-18)29(34,35)36/h1-15,41H,(H,38,42)
InChIKeyJQFVQKILHHEDQD-UHFFFAOYSA-N
MW602.92 g/mol
LogP8.25
Rot. Bonds5

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

N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 56935458) has the molecular formula C29H17ClF6N4O2 and a molecular weight of 602.92 g/mol. Its IUPAC name is N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID56935458
Molecular FormulaC29H17ClF6N4O2
Molecular Weight602.92 g/mol
Exact Mass602.09
IUPAC NameN-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H17ClF6N4O2/c30-24-6-1-17(13-25(24)41)26-23(16-7-9-37-10-8-16)15-40(39-26)22-4-2-21(3-5-22)38-27(42)18-11-19(28(31,32)33)14-20(12-18)29(34,35)36/h1-15,41H,(H,38,42)
InChIKeyJQFVQKILHHEDQD-UHFFFAOYSA-N
XLogP8.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.92
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935210
1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 142712062
3,5-dichloro-N-[4-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 142712058
4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide
CID 71739964
1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
CID 155517821
1,1,1-trifluoro-N-[4-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]methanesulfonamide
CID 51353260
1-[3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44622811
N-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 66879857
N-[4-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7930055
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,5-bis(trifluoromethyl)benzamide
CID 89391347

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 56935458) is N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is JQFVQKILHHEDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF6N4O2/c30-24-6-1-17(13-25(24)41)26-23(16-7-9-37-10-8-16)15-40(39-26)22-4-2-21(3-5-22)38-27(42)18-11-19(28(31,32)33)14-20(12-18)29(34,35)36/h1-15,41H,(H,38,42).
What are the key properties of N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 602.92 g/mol, XLogP of 8.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 56935458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).