(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

C24H18F7N5O3S — CID 138642725

IUPAC(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
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S/c25-14-1-3-16(4-2-14)40(38,39)19-12-5-11(6-12)18(19)20(37)32-10-15-7-17(36-22(35-15)24(29,30)31)13-8-33-21(34-9-13)23(26,27)28/h1-4,7-9,11-12,18-19H,5-6,10H2,(H,32,37)/t11?,12?,18-,19?/m1/s1
InChIKeyHWULREDNOHPUCF-FEKNEJLDSA-N
MW589.49 g/mol
LogP4.22
Rot. Bonds6

About (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

(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 (PubChem CID 138642725) has the molecular formula C24H18F7N5O3S and a molecular weight of 589.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138642725
Molecular FormulaC24H18F7N5O3S
Molecular Weight589.49 g/mol
Exact Mass589.10
IUPAC Name(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
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S/c25-14-1-3-16(4-2-14)40(38,39)19-12-5-11(6-12)18(19)20(37)32-10-15-7-17(36-22(35-15)24(29,30)31)13-8-33-21(34-9-13)23(26,27)28/h1-4,7-9,11-12,18-19H,5-6,10H2,(H,32,37)/t11?,12?,18-,19?/m1/s1
InChIKeyHWULREDNOHPUCF-FEKNEJLDSA-N
XLogP4.22
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(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-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The InChIKey is HWULREDNOHPUCF-FEKNEJLDSA-N. The full InChI is InChI=1S/C24H18F7N5O3S/c25-14-1-3-16(4-2-14)40(38,39)19-12-5-11(6-12)18(19)20(37)32-10-15-7-17(36-22(35-15)24(29,30)31)13-8-33-21(34-9-13)23(26,27)28/h1-4,7-9,11-12,18-19H,5-6,10H2,(H,32,37)/t11?,12?,18-,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138642725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).