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

C20H20F3N3O3 — CID 24736038

IUPAC(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2cnccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N3O3/c1-29-17-6-3-2-5-14(17)18(27)25-9-4-10-26(12-11-25)19(28)15-13-24-8-7-16(15)20(21,22)23/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyROVGHKXAQADGOT-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.10
Rot. Bonds3

About (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone

(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 24736038) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
PubChem CID24736038
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2cnccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N3O3/c1-29-17-6-3-2-5-14(17)18(27)25-9-4-10-26(12-11-25)19(28)15-13-24-8-7-16(15)20(21,22)23/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyROVGHKXAQADGOT-UHFFFAOYSA-N
XLogP3.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736032
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547579
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 24736003
(2-methoxyphenyl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 141286639
N-(3-methoxyphenyl)-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
CID 55629643
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone (CID 24736038) is (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone is COc1ccccc1C(=O)N1CCCN(C(=O)c2cnccc2C(F)(F)F)CC1.
What is the InChIKey of (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ROVGHKXAQADGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-29-17-6-3-2-5-14(17)18(27)25-9-4-10-26(12-11-25)19(28)15-13-24-8-7-16(15)20(21,22)23/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone?
(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 407.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24736038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).