N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide

C17H19F3N2O — CID 175736868

IUPACN-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC(F)(F)F)C(=O)C1=Cc2ccccc2N=CC1
InChIInChI=1S/C17H19F3N2O/c1-2-10-22(11-8-17(18,19)20)16(23)14-7-9-21-15-6-4-3-5-13(15)12-14/h3-6,9,12H,2,7-8,10-11H2,1H3
InChIKeyLSQPREOIZHTDPQ-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.37
Rot. Bonds5

About N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide

N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide (PubChem CID 175736868) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound NameN-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide
PubChem CID175736868
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC NameN-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC(F)(F)F)C(=O)C1=Cc2ccccc2N=CC1
InChIInChI=1S/C17H19F3N2O/c1-2-10-22(11-8-17(18,19)20)16(23)14-7-9-21-15-6-4-3-5-13(15)12-14/h3-6,9,12H,2,7-8,10-11H2,1H3
InChIKeyLSQPREOIZHTDPQ-UHFFFAOYSA-N
XLogP4.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide?
The IUPAC name of N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide (CID 175736868) is N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide is CCCN(CCC(F)(F)F)C(=O)C1=Cc2ccccc2N=CC1.
What is the InChIKey of N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide?
The InChIKey is LSQPREOIZHTDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-2-10-22(11-8-17(18,19)20)16(23)14-7-9-21-15-6-4-3-5-13(15)12-14/h3-6,9,12H,2,7-8,10-11H2,1H3.
What are the key properties of N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide?
N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 175736868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).