N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide

C26H33F4N5O3 — CID 138671154

IUPACN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
SMILESCc1ncc(OCC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H33F4N5O3/c1-18-31-14-21(15-32-18)37-16-23(36)33-20-4-8-25(27,9-5-20)10-13-35-11-6-19-2-3-24(34-22(19)7-12-35)38-17-26(28,29)30/h2-3,14-15,20H,4-13,16-17H2,1H3,(H,33,36)
InChIKeyBSWZSZOYSSLNOY-UHFFFAOYSA-N
MW539.57 g/mol
LogP3.76
Rot. Bonds9

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

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide (PubChem CID 138671154) has the molecular formula C26H33F4N5O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
PubChem CID138671154
Molecular FormulaC26H33F4N5O3
Molecular Weight539.57 g/mol
Exact Mass539.25
IUPAC NameN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
SMILESCc1ncc(OCC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H33F4N5O3/c1-18-31-14-21(15-32-18)37-16-23(36)33-20-4-8-25(27,9-5-20)10-13-35-11-6-19-2-3-24(34-22(19)7-12-35)38-17-26(28,29)30/h2-3,14-15,20H,4-13,16-17H2,1H3,(H,33,36)
InChIKeyBSWZSZOYSSLNOY-UHFFFAOYSA-N
XLogP3.76
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide (CID 138671154) is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide.
What is the SMILES notation for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The canonical SMILES for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide is Cc1ncc(OCC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The InChIKey is BSWZSZOYSSLNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F4N5O3/c1-18-31-14-21(15-32-18)37-16-23(36)33-20-4-8-25(27,9-5-20)10-13-35-11-6-19-2-3-24(34-22(19)7-12-35)38-17-26(28,29)30/h2-3,14-15,20H,4-13,16-17H2,1H3,(H,33,36).
What are the key properties of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide has a molecular weight of 539.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide is sourced from PubChem (CID 138671154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).