N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide

C23H19F6N3O3S — CID 134203415

IUPACN-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F)C1CCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F6N3O3S/c24-15-3-7-17(8-4-15)36(34,35)19-10-9-18(19)22(33)30-11-13-12-32(31-20(13)21(25)26)16-5-1-14(2-6-16)23(27,28)29/h1-8,12,18-19,21H,9-11H2,(H,30,33)
InChIKeyAXVJKWISWYSMEO-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.84
Rot. Bonds7

About N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide

N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (PubChem CID 134203415) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
PubChem CID134203415
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC NameN-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F)C1CCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F6N3O3S/c24-15-3-7-17(8-4-15)36(34,35)19-10-9-18(19)22(33)30-11-13-12-32(31-20(13)21(25)26)16-5-1-14(2-6-16)23(27,28)29/h1-8,12,18-19,21H,9-11H2,(H,30,33)
InChIKeyAXVJKWISWYSMEO-UHFFFAOYSA-N
XLogP4.84
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The IUPAC name of N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (CID 134203415) is N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F)C1CCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The InChIKey is AXVJKWISWYSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3S/c24-15-3-7-17(8-4-15)36(34,35)19-10-9-18(19)22(33)30-11-13-12-32(31-20(13)21(25)26)16-5-1-14(2-6-16)23(27,28)29/h1-8,12,18-19,21H,9-11H2,(H,30,33).
What are the key properties of N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 134203415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).