(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

C25H21F5N6O5S2 — CID 67409311

IUPAC(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(c2nn3ccc(=O)nc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F5N6O5S2/c26-22(27)41-17-5-1-15(2-6-17)13-31-21(38)19-14-34(24-33-35-10-9-20(37)32-23(35)42-24)11-12-36(19)43(39,40)18-7-3-16(4-8-18)25(28,29)30/h1-10,19,22H,11-14H2,(H,31,38)/t19-/m1/s1
InChIKeyZQPNGLPJSGTTFD-LJQANCHMSA-N
MW644.60 g/mol
LogP2.97
Rot. Bonds8

About (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67409311) has the molecular formula C25H21F5N6O5S2 and a molecular weight of 644.60 g/mol. Its IUPAC name is (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67409311
Molecular FormulaC25H21F5N6O5S2
Molecular Weight644.60 g/mol
Exact Mass644.09
IUPAC Name(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(c2nn3ccc(=O)nc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F5N6O5S2/c26-22(27)41-17-5-1-15(2-6-17)13-31-21(38)19-14-34(24-33-35-10-9-20(37)32-23(35)42-24)11-12-36(19)43(39,40)18-7-3-16(4-8-18)25(28,29)30/h1-10,19,22H,11-14H2,(H,31,38)/t19-/m1/s1
InChIKeyZQPNGLPJSGTTFD-LJQANCHMSA-N
XLogP2.97
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.60
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
CID 59703815
(2R)-4-(5-cyano-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67411035
(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
CID 87388660
(2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(difluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410932
(2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide
CID 87388701
(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388340
(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
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide
CID 143561752
(2R)-N-[(4-tert-butylphenyl)methyl]-4-(4-oxo-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409754
2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 67410800
(2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388876
(2R)-4-[5-(2-hydroxypropan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388818

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (CID 67409311) is (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is O=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(c2nn3ccc(=O)nc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is ZQPNGLPJSGTTFD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21F5N6O5S2/c26-22(27)41-17-5-1-15(2-6-17)13-31-21(38)19-14-34(24-33-35-10-9-20(37)32-23(35)42-24)11-12-36(19)43(39,40)18-7-3-16(4-8-18)25(28,29)30/h1-10,19,22H,11-14H2,(H,31,38)/t19-/m1/s1.
What are the key properties of (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 644.60 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-4-(7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).