1-[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]-3-(2-methyltriazol-4-yl)propan-2-one

C23H31F4N5O2S — CID 158003009

IUPAC1-[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]-3-(2-methyltriazol-4-yl)propan-2-one
SMILESCn1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)n1
InChIInChI=1S/C23H31F4N5O2S/c1-31-28-14-17(30-31)13-18(33)12-16-2-6-22(24,7-3-16)8-11-32-9-4-19-20(5-10-32)35-21(29-19)34-15-23(25,26)27/h14,16H,2-13,15H2,1H3
InChIKeyFDYNNMCGAWGEGS-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.10
Rot. Bonds9

About 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one

1-[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]-3-(2-methyltriazol-4-yl)propan-2-one (PubChem CID 158003009) has the molecular formula C23H31F4N5O2S and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[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]-3-(2-methyltriazol-4-yl)propan-2-one
PubChem CID158003009
Molecular FormulaC23H31F4N5O2S
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC Name1-[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]-3-(2-methyltriazol-4-yl)propan-2-one
SMILESCn1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)n1
InChIInChI=1S/C23H31F4N5O2S/c1-31-28-14-17(30-31)13-18(33)12-16-2-6-22(24,7-3-16)8-11-32-9-4-19-20(5-10-32)35-21(29-19)34-15-23(25,26)27/h14,16H,2-13,15H2,1H3
InChIKeyFDYNNMCGAWGEGS-UHFFFAOYSA-N
XLogP4.10
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one (CID 158003009) is 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one is Cn1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)n1.
What is the InChIKey of 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one?
The InChIKey is FDYNNMCGAWGEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4N5O2S/c1-31-28-14-17(30-31)13-18(33)12-16-2-6-22(24,7-3-16)8-11-32-9-4-19-20(5-10-32)35-21(29-19)34-15-23(25,26)27/h14,16H,2-13,15H2,1H3.
What are the key properties of 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one?
1-[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]-3-(2-methyltriazol-4-yl)propan-2-one has a molecular weight of 517.59 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(2-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 158003009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).