(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide

C26H19F9N6O4S2 — CID 87388383

IUPAC(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H19F9N6O4S2/c27-16-9-13(1-6-18(16)45-23(28)29)10-36-21(42)17-12-40(24-39-20-19(46-24)11-37-22(38-20)26(33,34)35)7-8-41(17)47(43,44)15-4-2-14(3-5-15)25(30,31)32/h1-6,9,11,17,23H,7-8,10,12H2,(H,36,42)/t17-/m1/s1
InChIKeySPODKGDBLWJSOP-QGZVFWFLSA-N
MW714.59 g/mol
LogP5.06
Rot. Bonds8

About (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide

(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide (PubChem CID 87388383) has the molecular formula C26H19F9N6O4S2 and a molecular weight of 714.59 g/mol. Its IUPAC name is (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
PubChem CID87388383
Molecular FormulaC26H19F9N6O4S2
Molecular Weight714.59 g/mol
Exact Mass714.08
IUPAC Name(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H19F9N6O4S2/c27-16-9-13(1-6-18(16)45-23(28)29)10-36-21(42)17-12-40(24-39-20-19(46-24)11-37-22(38-20)26(33,34)35)7-8-41(17)47(43,44)15-4-2-14(3-5-15)25(30,31)32/h1-6,9,11,17,23H,7-8,10,12H2,(H,36,42)/t17-/m1/s1
InChIKeySPODKGDBLWJSOP-QGZVFWFLSA-N
XLogP5.06
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide (CID 87388383) is (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide is O=C(NCc1ccc(OC(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide?
The InChIKey is SPODKGDBLWJSOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H19F9N6O4S2/c27-16-9-13(1-6-18(16)45-23(28)29)10-36-21(42)17-12-40(24-39-20-19(46-24)11-37-22(38-20)26(33,34)35)7-8-41(17)47(43,44)15-4-2-14(3-5-15)25(30,31)32/h1-6,9,11,17,23H,7-8,10,12H2,(H,36,42)/t17-/m1/s1.
What are the key properties of (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide?
(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide has a molecular weight of 714.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide is sourced from PubChem (CID 87388383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).