N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C25H24F3N3O4 — CID 166220706

IUPACN-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)c1ccc2c(c1)CCNCC2)c1ccc(Oc2ccccn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N3O2.C2HF3O2/c1-26(20-7-9-21(10-8-20)28-22-4-2-3-13-25-22)23(27)19-6-5-17-11-14-24-15-12-18(17)16-19;3-2(4,5)1(6)7/h2-10,13,16,24H,11-12,14-15H2,1H3;(H,6,7)
InChIKeyFXKLPOBGHSHNOI-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.47
Rot. Bonds4

About N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166220706) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166220706
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC NameN-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)c1ccc2c(c1)CCNCC2)c1ccc(Oc2ccccn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N3O2.C2HF3O2/c1-26(20-7-9-21(10-8-20)28-22-4-2-3-13-25-22)23(27)19-6-5-17-11-14-24-15-12-18(17)16-19;3-2(4,5)1(6)7/h2-10,13,16,24H,11-12,14-15H2,1H3;(H,6,7)
InChIKeyFXKLPOBGHSHNOI-UHFFFAOYSA-N
XLogP4.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 166220706) is N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid is CN(C(=O)c1ccc2c(c1)CCNCC2)c1ccc(Oc2ccccn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FXKLPOBGHSHNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2.C2HF3O2/c1-26(20-7-9-21(10-8-20)28-22-4-2-3-13-25-22)23(27)19-6-5-17-11-14-24-15-12-18(17)16-19;3-2(4,5)1(6)7/h2-10,13,16,24H,11-12,14-15H2,1H3;(H,6,7).
What are the key properties of N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-pyridin-2-yloxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166220706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).