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

C23H19F6N3O3S — CID 134203421

IUPACcis-(1S,2S)-N-[[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)[C@@H]1CC[C@@H]1S(=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)/t18-,19+/m1/s1
InChIKeyAXVJKWISWYSMEO-MOPGFXCFSA-N
MW531.48 g/mol
LogP4.84
Rot. Bonds7

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

cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (PubChem CID 134203421) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
PubChem CID134203421
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC Namecis-(1S,2S)-N-[[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)[C@@H]1CC[C@@H]1S(=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)/t18-,19+/m1/s1
InChIKeyAXVJKWISWYSMEO-MOPGFXCFSA-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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Related Compounds

N-(2-fluorophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7519613
US11236046, Example 50
CID 118019654
US11236046, Example 87
CID 118019679
US10766878, Example 29
CID 134203395
US10766878, Example 18
CID 134203415
US10766878, Example 22
CID 134203417
US10766878, Example 5
CID 134203424
US10766878, Example 42
CID 134203429
US10766878, Example 43
CID 134203433
US10766878, Example 4
CID 134203530
US10766878, Example 24
CID 134203531
US10766878, Example 28
CID 134203536

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (CID 134203421) is cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-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)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The InChIKey is AXVJKWISWYSMEO-MOPGFXCFSA-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)/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
cis-(1S,2S)-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 cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 134203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).