N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

C27H32F4N4O3S — CID 138671571

IUPACN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(=O)NC3CCC(F)(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2C1=O
InChIInChI=1S/C27H32F4N4O3S/c1-34-15-20-18(3-2-4-19(20)24(34)37)23(36)32-17-5-9-26(28,10-6-17)11-14-35-12-7-21-22(8-13-35)39-25(33-21)38-16-27(29,30)31/h2-4,17H,5-16H2,1H3,(H,32,36)
InChIKeyDXYHSOILDCYBOX-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.54
Rot. Bonds7

About N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (PubChem CID 138671571) has the molecular formula C27H32F4N4O3S and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
PubChem CID138671571
Molecular FormulaC27H32F4N4O3S
Molecular Weight568.64 g/mol
Exact Mass568.21
IUPAC NameN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(=O)NC3CCC(F)(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2C1=O
InChIInChI=1S/C27H32F4N4O3S/c1-34-15-20-18(3-2-4-19(20)24(34)37)23(36)32-17-5-9-26(28,10-6-17)11-14-35-12-7-21-22(8-13-35)39-25(33-21)38-16-27(29,30)31/h2-4,17H,5-16H2,1H3,(H,32,36)
InChIKeyDXYHSOILDCYBOX-UHFFFAOYSA-N
XLogP4.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide with MolForge

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Related Compounds

2-methyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138670519
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-oxo-1,3-dihydroindole-7-carboxamide
CID 138670797
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671149
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671431
2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671635
2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671917
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide
CID 138672083
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 147029221
N-[4-[2-[2-(3,3-difluorocyclobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 152907261
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide
CID 155347399
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 155347417
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 155791940

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?
The IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (CID 138671571) is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?
The canonical SMILES for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC3CCC(F)(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2C1=O.
What is the InChIKey of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?
The InChIKey is DXYHSOILDCYBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O3S/c1-34-15-20-18(3-2-4-19(20)24(34)37)23(36)32-17-5-9-26(28,10-6-17)11-14-35-12-7-21-22(8-13-35)39-25(33-21)38-16-27(29,30)31/h2-4,17H,5-16H2,1H3,(H,32,36).
What are the key properties of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).