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

C22H18ClF4N3O3S — CID 134203536

IUPACcis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N3O3S/c23-20-13(12-30(29-20)16-5-1-14(2-6-16)22(25,26)27)11-28-21(31)18-9-10-19(18)34(32,33)17-7-3-15(24)4-8-17/h1-8,12,18-19H,9-11H2,(H,28,31)/t18-,19+/m1/s1
InChIKeyMALXQNURGIETDN-MOPGFXCFSA-N
MW515.92 g/mol
LogP4.55
Rot. Bonds6

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

cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (PubChem CID 134203536) has the molecular formula C22H18ClF4N3O3S and a molecular weight of 515.92 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
PubChem CID134203536
Molecular FormulaC22H18ClF4N3O3S
Molecular Weight515.92 g/mol
Exact Mass515.07
IUPAC Namecis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N3O3S/c23-20-13(12-30(29-20)16-5-1-14(2-6-16)22(25,26)27)11-28-21(31)18-9-10-19(18)34(32,33)17-7-3-15(24)4-8-17/h1-8,12,18-19H,9-11H2,(H,28,31)/t18-,19+/m1/s1
InChIKeyMALXQNURGIETDN-MOPGFXCFSA-N
XLogP4.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11236046, Example 137
CID 118008656
US11236046, Example 197
CID 118020107
US10766878, Example 29
CID 134203395
US10766878, Example 18
CID 134203415
US10766878, Example 22
CID 134203417
US10766878, Example 1
CID 134203421
US10766878, Example 5
CID 134203424
US10766878, Example 42
CID 134203429
US10766878, Example 43
CID 134203433
US10766878, Example 24
CID 134203531
US10766878, Example 25
CID 134203549
US10766878, Example 20
CID 134203651

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (CID 134203536) is cis-(1S,2S)-N-[[3-chloro-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-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The InChIKey is MALXQNURGIETDN-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3S/c23-20-13(12-30(29-20)16-5-1-14(2-6-16)22(25,26)27)11-28-21(31)18-9-10-19(18)34(32,33)17-7-3-15(24)4-8-17/h1-8,12,18-19H,9-11H2,(H,28,31)/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 4.55, 6 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-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 134203536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).