4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide

C19H25F6N3O2 — CID 138670359

IUPAC4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide
SMILESO=C(CCC(F)(F)F)NCCCCN1CCc2ccc(OCC(F)(F)F)nc2CC1
InChIInChI=1S/C19H25F6N3O2/c20-18(21,22)8-5-16(29)26-9-1-2-10-28-11-6-14-3-4-17(27-15(14)7-12-28)30-13-19(23,24)25/h3-4H,1-2,5-13H2,(H,26,29)
InChIKeyJZFYPEGKFQTESD-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.66
Rot. Bonds9

About 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide

4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide (PubChem CID 138670359) has the molecular formula C19H25F6N3O2 and a molecular weight of 441.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide
PubChem CID138670359
Molecular FormulaC19H25F6N3O2
Molecular Weight441.42 g/mol
Exact Mass441.19
IUPAC Name4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide
SMILESO=C(CCC(F)(F)F)NCCCCN1CCc2ccc(OCC(F)(F)F)nc2CC1
InChIInChI=1S/C19H25F6N3O2/c20-18(21,22)8-5-16(29)26-9-1-2-10-28-11-6-14-3-4-17(27-15(14)7-12-28)30-13-19(23,24)25/h3-4H,1-2,5-13H2,(H,26,29)
InChIKeyJZFYPEGKFQTESD-UHFFFAOYSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide (CID 138670359) is 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide is O=C(CCC(F)(F)F)NCCCCN1CCc2ccc(OCC(F)(F)F)nc2CC1.
What is the InChIKey of 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide?
The InChIKey is JZFYPEGKFQTESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F6N3O2/c20-18(21,22)8-5-16(29)26-9-1-2-10-28-11-6-14-3-4-17(27-15(14)7-12-28)30-13-19(23,24)25/h3-4H,1-2,5-13H2,(H,26,29).
What are the key properties of 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide?
4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide has a molecular weight of 441.42 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]butanamide is sourced from PubChem (CID 138670359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).