[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate

C20H17F4N3O3 — CID 90747651

IUPAC[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)ONC1=CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F4N3O3/c21-15-4-6-16(7-5-15)25-19(29)30-26-17-8-10-27(11-9-17)18(28)13-2-1-3-14(12-13)20(22,23)24/h1-8,12,26H,9-11H2,(H,25,29)
InChIKeyZTJYGSSGBIQSQZ-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.33
Rot. Bonds4

About [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate

[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate (PubChem CID 90747651) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate
PubChem CID90747651
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)ONC1=CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F4N3O3/c21-15-4-6-16(7-5-15)25-19(29)30-26-17-8-10-27(11-9-17)18(28)13-2-1-3-14(12-13)20(22,23)24/h1-8,12,26H,9-11H2,(H,25,29)
InChIKeyZTJYGSSGBIQSQZ-UHFFFAOYSA-N
XLogP4.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 123414938
4-fluoro-N-[4-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]benzamide
CID 42665656
N-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693313
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
CID 87367729
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107036318
2-phenoxy-N-[4-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]acetamide
CID 4059589
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42765964
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
2-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55746844
N-(4-fluorophenyl)-N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 2766783

Frequently Asked Questions

What is the IUPAC name of [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate?
The IUPAC name of [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate (CID 90747651) is [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)ONC1=CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate?
The InChIKey is ZTJYGSSGBIQSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-15-4-6-16(7-5-15)25-19(29)30-26-17-8-10-27(11-9-17)18(28)13-2-1-3-14(12-13)20(22,23)24/h1-8,12,26H,9-11H2,(H,25,29).
What are the key properties of [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate?
[[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate has a molecular weight of 423.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(trifluoromethyl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]amino] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 90747651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).