(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide

C25H20F7N5O4S — CID 138642732

IUPAC(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F7N5O4S/c26-15-1-3-17(4-2-15)42(39,40)20-13-5-12(6-13)19(20)21(38)33-10-16-7-18(37-23(36-16)41-11-24(27,28)29)14-8-34-22(35-9-14)25(30,31)32/h1-4,7-9,12-13,19-20H,5-6,10-11H2,(H,33,38)/t12?,13?,19-,20?/m1/s1
InChIKeyPEHIWXKFQGOPPD-BMBRAWBHSA-N
MW619.52 g/mol
LogP4.15
Rot. Bonds8

About (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide

(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 138642732) has the molecular formula C25H20F7N5O4S and a molecular weight of 619.52 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
PubChem CID138642732
Molecular FormulaC25H20F7N5O4S
Molecular Weight619.52 g/mol
Exact Mass619.11
IUPAC Name(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F7N5O4S/c26-15-1-3-17(4-2-15)42(39,40)20-13-5-12(6-13)19(20)21(38)33-10-16-7-18(37-23(36-16)41-11-24(27,28)29)14-8-34-22(35-9-14)25(30,31)32/h1-4,7-9,12-13,19-20H,5-6,10-11H2,(H,33,38)/t12?,13?,19-,20?/m1/s1
InChIKeyPEHIWXKFQGOPPD-BMBRAWBHSA-N
XLogP4.15
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide (CID 138642732) is (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The InChIKey is PEHIWXKFQGOPPD-BMBRAWBHSA-N. The full InChI is InChI=1S/C25H20F7N5O4S/c26-15-1-3-17(4-2-15)42(39,40)20-13-5-12(6-13)19(20)21(38)33-10-16-7-18(37-23(36-16)41-11-24(27,28)29)14-8-34-22(35-9-14)25(30,31)32/h1-4,7-9,12-13,19-20H,5-6,10-11H2,(H,33,38)/t12?,13?,19-,20?/m1/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 619.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 138642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).