4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

C30H25F6N5O3 — CID 178064647

IUPAC4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C30H25F6N5O3/c31-29(32,33)18-37-27(43)19-4-6-24(7-5-19)39-8-10-40(11-9-39)28(44)21-12-23(30(34,35)36)15-25(13-21)41-17-22(16-38-41)20-2-1-3-26(42)14-20/h1-7,12-17,42H,8-11,18H2,(H,37,43)
InChIKeyJGOAOIHQOMPVET-UHFFFAOYSA-N
MW617.55 g/mol
LogP5.52
Rot. Bonds6

About 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 178064647) has the molecular formula C30H25F6N5O3 and a molecular weight of 617.55 g/mol. Its IUPAC name is 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID178064647
Molecular FormulaC30H25F6N5O3
Molecular Weight617.55 g/mol
Exact Mass617.19
IUPAC Name4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C30H25F6N5O3/c31-29(32,33)18-37-27(43)19-4-6-24(7-5-19)39-8-10-40(11-9-39)28(44)21-12-23(30(34,35)36)15-25(13-21)41-17-22(16-38-41)20-2-1-3-26(42)14-20/h1-7,12-17,42H,8-11,18H2,(H,37,43)
InChIKeyJGOAOIHQOMPVET-UHFFFAOYSA-N
XLogP5.52
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 178064647) is 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JGOAOIHQOMPVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N5O3/c31-29(32,33)18-37-27(43)19-4-6-24(7-5-19)39-8-10-40(11-9-39)28(44)21-12-23(30(34,35)36)15-25(13-21)41-17-22(16-38-41)20-2-1-3-26(42)14-20/h1-7,12-17,42H,8-11,18H2,(H,37,43).
What are the key properties of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 617.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 178064647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).