3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide

C23H24F5N3O4 — CID 162543191

IUPAC3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1OC1C=C(C(F)(F)F)C=CC1)C1C=CC(C(O)C=O)=CC1
InChIInChI=1S/C23H24F5N3O4/c1-12(13-6-8-14(9-7-13)17(33)11-32)29-21(34)18-19(20(24)25)30-31(2)22(18)35-16-5-3-4-15(10-16)23(26,27)28/h3-4,6,8-13,16-17,20,33H,5,7H2,1-2H3,(H,29,34)/t12-,13?,16?,17?/m0/s1
InChIKeyXCPDOUYJQPQPJR-CFPDSQRESA-N
MW501.45 g/mol
LogP3.73
Rot. Bonds8

About 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide

3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide (PubChem CID 162543191) has the molecular formula C23H24F5N3O4 and a molecular weight of 501.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide
PubChem CID162543191
Molecular FormulaC23H24F5N3O4
Molecular Weight501.45 g/mol
Exact Mass501.17
IUPAC Name3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1OC1C=C(C(F)(F)F)C=CC1)C1C=CC(C(O)C=O)=CC1
InChIInChI=1S/C23H24F5N3O4/c1-12(13-6-8-14(9-7-13)17(33)11-32)29-21(34)18-19(20(24)25)30-31(2)22(18)35-16-5-3-4-15(10-16)23(26,27)28/h3-4,6,8-13,16-17,20,33H,5,7H2,1-2H3,(H,29,34)/t12-,13?,16?,17?/m0/s1
InChIKeyXCPDOUYJQPQPJR-CFPDSQRESA-N
XLogP3.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide (CID 162543191) is 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide is C[C@H](NC(=O)c1c(C(F)F)nn(C)c1OC1C=C(C(F)(F)F)C=CC1)C1C=CC(C(O)C=O)=CC1.
What is the InChIKey of 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide?
The InChIKey is XCPDOUYJQPQPJR-CFPDSQRESA-N. The full InChI is InChI=1S/C23H24F5N3O4/c1-12(13-6-8-14(9-7-13)17(33)11-32)29-21(34)18-19(20(24)25)30-31(2)22(18)35-16-5-3-4-15(10-16)23(26,27)28/h3-4,6,8-13,16-17,20,33H,5,7H2,1-2H3,(H,29,34)/t12-,13?,16?,17?/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide?
3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide has a molecular weight of 501.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(1S)-1-[4-(1-hydroxy-2-oxoethyl)cyclohexa-2,4-dien-1-yl]ethyl]-1-methyl-5-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrazole-4-carboxamide is sourced from PubChem (CID 162543191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).