cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide

C23H18F5N3O3S — CID 134203650

IUPACcis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N3O3S/c24-15-2-4-16(5-3-15)35(33,34)20-8-6-17(20)21(32)29-10-13-1-7-19(25)18(9-13)14-11-30-22(31-12-14)23(26,27)28/h1-5,7,9,11-12,17,20H,6,8,10H2,(H,29,32)/t17-,20+/m1/s1
InChIKeyKBZMFUUCCJSHOG-XLIONFOSSA-N
MW511.47 g/mol
LogP4.31
Rot. Bonds6

About cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide

cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 134203650) has the molecular formula C23H18F5N3O3S and a molecular weight of 511.47 g/mol. Its IUPAC name is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide
PubChem CID134203650
Molecular FormulaC23H18F5N3O3S
Molecular Weight511.47 g/mol
Exact Mass511.10
IUPAC Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N3O3S/c24-15-2-4-16(5-3-15)35(33,34)20-8-6-17(20)21(32)29-10-13-1-7-19(25)18(9-13)14-11-30-22(31-12-14)23(26,27)28/h1-5,7,9,11-12,17,20H,6,8,10H2,(H,29,32)/t17-,20+/m1/s1
InChIKeyKBZMFUUCCJSHOG-XLIONFOSSA-N
XLogP4.31
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.31
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-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide (CID 134203650) is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide is O=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
The InChIKey is KBZMFUUCCJSHOG-XLIONFOSSA-N. The full InChI is InChI=1S/C23H18F5N3O3S/c24-15-2-4-16(5-3-15)35(33,34)20-8-6-17(20)21(32)29-10-13-1-7-19(25)18(9-13)14-11-30-22(31-12-14)23(26,27)28/h1-5,7,9,11-12,17,20H,6,8,10H2,(H,29,32)/t17-,20+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 511.47 g/mol, XLogP of 4.31, 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-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134203650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).