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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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).