cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide

C23H19F4N3O3S — CID 134203550

IUPACcis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N3O3S/c24-16-5-7-18(8-6-16)34(32,33)21-10-9-19(21)22(31)28-12-17-11-20(30-13-29-17)14-1-3-15(4-2-14)23(25,26)27/h1-8,11,13,19,21H,9-10,12H2,(H,28,31)/t19-,21+/m1/s1
InChIKeyPXSJGBKABVHIIW-CTNGQTDRSA-N
MW493.48 g/mol
LogP4.17
Rot. Bonds6

About cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide

cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 134203550) has the molecular formula C23H19F4N3O3S and a molecular weight of 493.48 g/mol. Its IUPAC name is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
PubChem CID134203550
Molecular FormulaC23H19F4N3O3S
Molecular Weight493.48 g/mol
Exact Mass493.11
IUPAC Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N3O3S/c24-16-5-7-18(8-6-16)34(32,33)21-10-9-19(21)22(31)28-12-17-11-20(30-13-29-17)14-1-3-15(4-2-14)23(25,26)27/h1-8,11,13,19,21H,9-10,12H2,(H,28,31)/t19-,21+/m1/s1
InChIKeyPXSJGBKABVHIIW-CTNGQTDRSA-N
XLogP4.17
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide (CID 134203550) is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
The InChIKey is PXSJGBKABVHIIW-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H19F4N3O3S/c24-16-5-7-18(8-6-16)34(32,33)21-10-9-19(21)22(31)28-12-17-11-20(30-13-29-17)14-1-3-15(4-2-14)23(25,26)27/h1-8,11,13,19,21H,9-10,12H2,(H,28,31)/t19-,21+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 493.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134203550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).