N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H25F3N4O3 — CID 154688821

IUPACN-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnccc2OCCCCO)cn1
InChIInChI=1S/C27H25F3N4O3/c1-18-7-8-22(33-26(36)19-5-4-6-21(13-19)27(28,29)30)14-24(18)34-17-20(15-32-34)23-16-31-10-9-25(23)37-12-3-2-11-35/h4-10,13-17,35H,2-3,11-12H2,1H3,(H,33,36)
InChIKeyDFWHUOXLDLMJHX-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.67
Rot. Bonds9

About N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 154688821) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID154688821
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnccc2OCCCCO)cn1
InChIInChI=1S/C27H25F3N4O3/c1-18-7-8-22(33-26(36)19-5-4-6-21(13-19)27(28,29)30)14-24(18)34-17-20(15-32-34)23-16-31-10-9-25(23)37-12-3-2-11-35/h4-10,13-17,35H,2-3,11-12H2,1H3,(H,33,36)
InChIKeyDFWHUOXLDLMJHX-UHFFFAOYSA-N
XLogP5.67
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688798
N-[4-methyl-3-[4-[4-(1-methylsulfonylazetidin-3-yl)oxy-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688681
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 154688818
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[4-(oxolan-3-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688829
4-methoxy-3-[1-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]pyrazol-4-yl]pyridine
CID 166921650
N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
CID 154688692
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
N-[4-methyl-3-[4-[4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-phenylacetamide
CID 166921704
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide
CID 166921846
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 154688821) is N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnccc2OCCCCO)cn1.
What is the InChIKey of N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DFWHUOXLDLMJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-18-7-8-22(33-26(36)19-5-4-6-21(13-19)27(28,29)30)14-24(18)34-17-20(15-32-34)23-16-31-10-9-25(23)37-12-3-2-11-35/h4-10,13-17,35H,2-3,11-12H2,1H3,(H,33,36).
What are the key properties of N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154688821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).