1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one

C26H21F7N4O4S — CID 147886058

IUPAC1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21F7N4O4S/c27-16-1-4-18(5-2-16)42(39,40)22-14-7-13(8-14)21(22)20(38)6-3-17-9-19(37-24(36-17)41-12-25(28,29)30)15-10-34-23(35-11-15)26(31,32)33/h1-2,4-5,9-11,13-14,21-22H,3,6-8,12H2/t13?,14?,21-,22?/m0/s1
InChIKeyIBIYXCAMABARSI-HWPXRNKFSA-N
MW618.53 g/mol
LogP5.03
Rot. Bonds9

About 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one

1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 147886058) has the molecular formula C26H21F7N4O4S and a molecular weight of 618.53 g/mol. Its IUPAC name is 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
PubChem CID147886058
Molecular FormulaC26H21F7N4O4S
Molecular Weight618.53 g/mol
Exact Mass618.12
IUPAC Name1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21F7N4O4S/c27-16-1-4-18(5-2-16)42(39,40)22-14-7-13(8-14)21(22)20(38)6-3-17-9-19(37-24(36-17)41-12-25(28,29)30)15-10-34-23(35-11-15)26(31,32)33/h1-2,4-5,9-11,13-14,21-22H,3,6-8,12H2/t13?,14?,21-,22?/m0/s1
InChIKeyIBIYXCAMABARSI-HWPXRNKFSA-N
XLogP5.03
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one with MolForge

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Related Compounds

(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
CID 122532919
(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-3-methylcyclopentane-1-carboxamide
CID 122534034
(2S)-3-(4-fluorophenyl)sulfonyl-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
CID 138642725
(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
(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide
CID 138642788
3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147049298
1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147162849
1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 147849767
3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147870976
1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147956328
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 149037493
1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one
CID 149591290

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (CID 147886058) is 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-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 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
The InChIKey is IBIYXCAMABARSI-HWPXRNKFSA-N. The full InChI is InChI=1S/C26H21F7N4O4S/c27-16-1-4-18(5-2-16)42(39,40)22-14-7-13(8-14)21(22)20(38)6-3-17-9-19(37-24(36-17)41-12-25(28,29)30)15-10-34-23(35-11-15)26(31,32)33/h1-2,4-5,9-11,13-14,21-22H,3,6-8,12H2/t13?,14?,21-,22?/m0/s1.
What are the key properties of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 618.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147886058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).