[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate

C21H19F4N3O3 — CID 87367729

IUPAC[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)ON=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F4N3O3/c22-16-4-6-17(7-5-16)26-20(30)31-27-18-8-10-28(11-9-18)19(29)13-14-2-1-3-15(12-14)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,30)
InChIKeyCXIVWFQOTUNWCQ-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.61
Rot. Bonds4

About [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate

[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate (PubChem CID 87367729) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
PubChem CID87367729
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)ON=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F4N3O3/c22-16-4-6-17(7-5-16)26-20(30)31-27-18-8-10-28(11-9-18)19(29)13-14-2-1-3-15(12-14)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,30)
InChIKeyCXIVWFQOTUNWCQ-UHFFFAOYSA-N
XLogP4.61
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
CID 58378614
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938
[2-(4-fluoroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767521
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
CID 86636704
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[(3S)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 97259620
4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
CID 26397281
[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate
CID 90747651
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575

Frequently Asked Questions

What is the IUPAC name of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate?
The IUPAC name of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate (CID 87367729) is [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)ON=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate?
The InChIKey is CXIVWFQOTUNWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c22-16-4-6-17(7-5-16)26-20(30)31-27-18-8-10-28(11-9-18)19(29)13-14-2-1-3-15(12-14)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,30).
What are the key properties of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate?
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate has a molecular weight of 437.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 87367729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).