[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone

C20H17F6N3O2 — CID 24736032

IUPAC[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCN(C(=O)c2cnccc2C(F)(F)F)CC1
InChIInChI=1S/C20H17F6N3O2/c21-19(22,23)14-4-1-3-13(11-14)17(30)28-7-2-8-29(10-9-28)18(31)15-12-27-6-5-16(15)20(24,25)26/h1,3-6,11-12H,2,7-10H2
InChIKeyIGRBFOUBXWBMTM-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.11
Rot. Bonds2

About [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone

[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 24736032) has the molecular formula C20H17F6N3O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
PubChem CID24736032
Molecular FormulaC20H17F6N3O2
Molecular Weight445.36 g/mol
Exact Mass445.12
IUPAC Name[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCN(C(=O)c2cnccc2C(F)(F)F)CC1
InChIInChI=1S/C20H17F6N3O2/c21-19(22,23)14-4-1-3-13(11-14)17(30)28-7-2-8-29(10-9-28)18(31)15-12-27-6-5-16(15)20(24,25)26/h1,3-6,11-12H,2,7-10H2
InChIKeyIGRBFOUBXWBMTM-UHFFFAOYSA-N
XLogP4.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736038
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 24736003
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
[4-(benzo[f]quinoline-5-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785012
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062
6-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850025

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone (CID 24736032) is [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCCN(C(=O)c2cnccc2C(F)(F)F)CC1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IGRBFOUBXWBMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O2/c21-19(22,23)14-4-1-3-13(11-14)17(30)28-7-2-8-29(10-9-28)18(31)15-12-27-6-5-16(15)20(24,25)26/h1,3-6,11-12H,2,7-10H2.
What are the key properties of [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 445.36 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24736032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).