N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C25H32F4N4O2S — CID 138670791

IUPACN-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(C(F)CN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C25H32F4N4O2S/c1-16-30-13-20(36-16)12-23(34)31-19-5-2-17(3-6-19)21(26)14-33-10-8-18-4-7-24(32-22(18)9-11-33)35-15-25(27,28)29/h4,7,13,17,19,21H,2-3,5-6,8-12,14-15H2,1H3,(H,31,34)
InChIKeyPUHBDUPTTFDHNP-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.44
Rot. Bonds8

About N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 138670791) has the molecular formula C25H32F4N4O2S and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID138670791
Molecular FormulaC25H32F4N4O2S
Molecular Weight528.62 g/mol
Exact Mass528.22
IUPAC NameN-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(C(F)CN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C25H32F4N4O2S/c1-16-30-13-20(36-16)12-23(34)31-19-5-2-17(3-6-19)21(26)14-33-10-8-18-4-7-24(32-22(18)9-11-33)35-15-25(27,28)29/h4,7,13,17,19,21H,2-3,5-6,8-12,14-15H2,1H3,(H,31,34)
InChIKeyPUHBDUPTTFDHNP-UHFFFAOYSA-N
XLogP4.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 138670791) is N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is Cc1ncc(CC(=O)NC2CCC(C(F)CN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)s1.
What is the InChIKey of N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is PUHBDUPTTFDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N4O2S/c1-16-30-13-20(36-16)12-23(34)31-19-5-2-17(3-6-19)21(26)14-33-10-8-18-4-7-24(32-22(18)9-11-33)35-15-25(27,28)29/h4,7,13,17,19,21H,2-3,5-6,8-12,14-15H2,1H3,(H,31,34).
What are the key properties of N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 528.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-fluoro-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 138670791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).