1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide

C28H26F6N4O3 — CID 122362846

IUPAC1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide
SMILESCc1ccc(C2=C(NC(=O)c3ccn(C)n3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H26F6N4O3/c1-17-4-6-18(7-5-17)21-16-26(28(32,33)34,19-8-10-20(11-9-19)41-15-3-13-27(29,30)31)36-25(40)23(21)35-24(39)22-12-14-38(2)37-22/h4-12,14H,3,13,15-16H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyKEKRCZLAVLUWOF-UHFFFAOYSA-N
MW580.53 g/mol
LogP5.57
Rot. Bonds8

About 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide

1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide (PubChem CID 122362846) has the molecular formula C28H26F6N4O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide
PubChem CID122362846
Molecular FormulaC28H26F6N4O3
Molecular Weight580.53 g/mol
Exact Mass580.19
IUPAC Name1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide
SMILESCc1ccc(C2=C(NC(=O)c3ccn(C)n3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H26F6N4O3/c1-17-4-6-18(7-5-17)21-16-26(28(32,33)34,19-8-10-20(11-9-19)41-15-3-13-27(29,30)31)36-25(40)23(21)35-24(39)22-12-14-38(2)37-22/h4-12,14H,3,13,15-16H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyKEKRCZLAVLUWOF-UHFFFAOYSA-N
XLogP5.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide (CID 122362846) is 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide is Cc1ccc(C2=C(NC(=O)c3ccn(C)n3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide?
The InChIKey is KEKRCZLAVLUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N4O3/c1-17-4-6-18(7-5-17)21-16-26(28(32,33)34,19-8-10-20(11-9-19)41-15-3-13-27(29,30)31)36-25(40)23(21)35-24(39)22-12-14-38(2)37-22/h4-12,14H,3,13,15-16H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide?
1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide has a molecular weight of 580.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 122362846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).