N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C24H21F3N4O2 — CID 118125184

IUPACN-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)c1
InChIInChI=1S/C24H21F3N4O2/c1-15(32)16-5-3-8-19(14-16)29-23(33)31-12-4-11-28-21-10-9-20(30-22(21)31)17-6-2-7-18(13-17)24(25,26)27/h2-3,5-10,13-14,28H,4,11-12H2,1H3,(H,29,33)
InChIKeySFWAJKVMBPGTIX-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.82
Rot. Bonds3

About N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125184) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125184
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)c1
InChIInChI=1S/C24H21F3N4O2/c1-15(32)16-5-3-8-19(14-16)29-23(33)31-12-4-11-28-21-10-9-20(30-22(21)31)17-6-2-7-18(13-17)24(25,26)27/h2-3,5-10,13-14,28H,4,11-12H2,1H3,(H,29,33)
InChIKeySFWAJKVMBPGTIX-UHFFFAOYSA-N
XLogP5.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125184) is N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is CC(=O)c1cccc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)c1.
What is the InChIKey of N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is SFWAJKVMBPGTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15(32)16-5-3-8-19(14-16)29-23(33)31-12-4-11-28-21-10-9-20(30-22(21)31)17-6-2-7-18(13-17)24(25,26)27/h2-3,5-10,13-14,28H,4,11-12H2,1H3,(H,29,33).
What are the key properties of N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).