3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one

C22H18F3NO3 — CID 95788781

IUPAC3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)16-10-8-14(9-11-16)18-6-3-4-12-26(18)20(27)17-13-15-5-1-2-7-19(15)29-21(17)28/h1-2,5,7-11,13,18H,3-4,6,12H2/t18-/m1/s1
InChIKeyBAITXEHXPVYVCH-GOSISDBHSA-N
MW401.38 g/mol
LogP5.18
Rot. Bonds2

About 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one

3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one (PubChem CID 95788781) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one
PubChem CID95788781
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)16-10-8-14(9-11-16)18-6-3-4-12-26(18)20(27)17-13-15-5-1-2-7-19(15)29-21(17)28/h1-2,5,7-11,13,18H,3-4,6,12H2/t18-/m1/s1
InChIKeyBAITXEHXPVYVCH-GOSISDBHSA-N
XLogP5.18
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 18097487
3-[3-(4-fluorophenyl)morpholine-4-carbonyl]chromen-2-one
CID 110663809
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
CID 121069268
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
pyridin-4-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669976
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
(2R)-N-(2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 52516414

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one (CID 95788781) is 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one?
The InChIKey is BAITXEHXPVYVCH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)16-10-8-14(9-11-16)18-6-3-4-12-26(18)20(27)17-13-15-5-1-2-7-19(15)29-21(17)28/h1-2,5,7-11,13,18H,3-4,6,12H2/t18-/m1/s1.
What are the key properties of 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one?
3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one has a molecular weight of 401.38 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 95788781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).