4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide

C20H20F4N4O3 — CID 112829411

IUPAC4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F4N4O3/c21-15-4-2-14(3-5-15)18(29)27-8-1-9-28(11-10-27)19(30)26-16-6-7-17(25-12-16)31-13-20(22,23)24/h2-7,12H,1,8-11,13H2,(H,26,30)
InChIKeyIVVABXLJEPQBHX-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.54
Rot. Bonds4

About 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide

4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 112829411) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID112829411
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F4N4O3/c21-15-4-2-14(3-5-15)18(29)27-8-1-9-28(11-10-27)19(30)26-16-6-7-17(25-12-16)31-13-20(22,23)24/h2-7,12H,1,8-11,13H2,(H,26,30)
InChIKeyIVVABXLJEPQBHX-UHFFFAOYSA-N
XLogP3.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]morpholine-4-carboxamide
CID 47041273
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55508084
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
4-benzamido-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 47041270
4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
CID 55743974
3-(4-carbamoyl-1H-pyrazol-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 128998957
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112825360
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
[4-(6-ethoxypyridine-3-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 87002326
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide (CID 112829411) is 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)nc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IVVABXLJEPQBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c21-15-4-2-14(3-5-15)18(29)27-8-1-9-28(11-10-27)19(30)26-16-6-7-17(25-12-16)31-13-20(22,23)24/h2-7,12H,1,8-11,13H2,(H,26,30).
What are the key properties of 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 440.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112829411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).