3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

C21H28F3N3O — CID 123843475

IUPAC3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2c1=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C21H28F3N3O/c1-14-3-4-17-5-6-18(20(28)26-13-21(22,23)24)15(2)19(17)12-27(14)11-16-7-9-25-10-8-16/h4-6,12,14,16,25H,3,7-11,13H2,1-2H3,(H,26,28)
InChIKeyWPOBPJRBGIXBBZ-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.90
Rot. Bonds4

About 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123843475) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123843475
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2c1=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C21H28F3N3O/c1-14-3-4-17-5-6-18(20(28)26-13-21(22,23)24)15(2)19(17)12-27(14)11-16-7-9-25-10-8-16/h4-6,12,14,16,25H,3,7-11,13H2,1-2H3,(H,26,28)
InChIKeyWPOBPJRBGIXBBZ-UHFFFAOYSA-N
XLogP1.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123843475) is 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2c1=CN(CC1CCNCC1)C(C)CC=2.
What is the InChIKey of 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is WPOBPJRBGIXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O/c1-14-3-4-17-5-6-18(20(28)26-13-21(22,23)24)15(2)19(17)12-27(14)11-16-7-9-25-10-8-16/h4-6,12,14,16,25H,3,7-11,13H2,1-2H3,(H,26,28).
What are the key properties of 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123843475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).