2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C22H26F3N3O — CID 162612339

IUPAC2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1=NCCCC2=C1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O/c23-22(24,25)19-6-2-1-5-17(19)16-8-12-28(13-9-16)21(29)20-18-14-26-11-7-15(18)4-3-10-27-20/h1-2,5-6,16,26H,3-4,7-14H2
InChIKeyDJKMKFCDIKMTNC-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.94
Rot. Bonds2

About 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 162612339) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID162612339
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1=NCCCC2=C1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O/c23-22(24,25)19-6-2-1-5-17(19)16-8-12-28(13-9-16)21(29)20-18-14-26-11-7-15(18)4-3-10-27-20/h1-2,5-6,16,26H,3-4,7-14H2
InChIKeyDJKMKFCDIKMTNC-UHFFFAOYSA-N
XLogP3.94
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 162612339) is 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(C1=NCCCC2=C1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is DJKMKFCDIKMTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c23-22(24,25)19-6-2-1-5-17(19)16-8-12-28(13-9-16)21(29)20-18-14-26-11-7-15(18)4-3-10-27-20/h1-2,5-6,16,26H,3-4,7-14H2.
What are the key properties of 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 405.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 162612339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).