[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

C19H16F4N6O4S — CID 87456650

IUPAC[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1ncnc2sc(NC(=O)ON3CCN(C(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C19H16F4N6O4S/c1-32-14-13-15(25-9-24-14)34-17(26-13)27-18(31)33-29-6-4-28(5-7-29)16(30)10-2-3-12(20)11(8-10)19(21,22)23/h2-3,8-9H,4-7H2,1H3,(H,26,27,31)
InChIKeyHQXMINDGHWIFIJ-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.17
Rot. Bonds4

About [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (PubChem CID 87456650) has the molecular formula C19H16F4N6O4S and a molecular weight of 500.43 g/mol. Its IUPAC name is [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.

Molecular Properties

Compound Name[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
PubChem CID87456650
Molecular FormulaC19H16F4N6O4S
Molecular Weight500.43 g/mol
Exact Mass500.09
IUPAC Name[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1ncnc2sc(NC(=O)ON3CCN(C(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C19H16F4N6O4S/c1-32-14-13-15(25-9-24-14)34-17(26-13)27-18(31)33-29-6-4-28(5-7-29)16(30)10-2-3-12(20)11(8-10)19(21,22)23/h2-3,8-9H,4-7H2,1H3,(H,26,27,31)
InChIKeyHQXMINDGHWIFIJ-UHFFFAOYSA-N
XLogP3.17
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456478
(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide
CID 59011965
[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456999
[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 87287991
[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546114
[4-(ethylaminomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119647539
4-(3-chlorophenyl)-4-hydroxy-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-oxopiperidine-1-carboxamide
CID 157321106
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81467076
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492576
(3R)-1-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-N-(1,3-thiazol-2-yl)piperidine-1,3-dicarboxamide
CID 59011929
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 94840195
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 162748956

Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The IUPAC name of [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (CID 87456650) is [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.
What is the SMILES notation for [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The canonical SMILES for [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is COc1ncnc2sc(NC(=O)ON3CCN(C(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)nc12.
What is the InChIKey of [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The InChIKey is HQXMINDGHWIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O4S/c1-32-14-13-15(25-9-24-14)34-17(26-13)27-18(31)33-29-6-4-28(5-7-29)16(30)10-2-3-12(20)11(8-10)19(21,22)23/h2-3,8-9H,4-7H2,1H3,(H,26,27,31).
What are the key properties of [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate has a molecular weight of 500.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 87456650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).