ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate

C25H23F3N2O3 — CID 58874811

IUPACethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(C(F)(F)F)c4)ccc3c2)C1
InChIInChI=1S/C25H23F3N2O3/c1-2-33-24(32)19-6-4-12-30(15-19)23(31)18-9-11-22-17(13-18)8-10-21(29-22)16-5-3-7-20(14-16)25(26,27)28/h3,5,7-11,13-14,19H,2,4,6,12,15H2,1H3
InChIKeyKVCWLVUFMPWZIN-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.34
Rot. Bonds4

About ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate (PubChem CID 58874811) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
PubChem CID58874811
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Nameethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(C(F)(F)F)c4)ccc3c2)C1
InChIInChI=1S/C25H23F3N2O3/c1-2-33-24(32)19-6-4-12-30(15-19)23(31)18-9-11-22-17(13-18)8-10-21(29-22)16-5-3-7-20(14-16)25(26,27)28/h3,5,7-11,13-14,19H,2,4,6,12,15H2,1H3
InChIKeyKVCWLVUFMPWZIN-UHFFFAOYSA-N
XLogP5.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
4-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]morpholine-2-carboxylic acid
CID 58874876
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
quinolin-6-yl-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 129453468
[(3S)-3-methoxypiperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 125165088
ethyl 1-[6-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperidine-4-carboxylate
CID 156537969
[3-(dimethylamino)phenyl]-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 124966949
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 98407469
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate (CID 58874811) is ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(C(F)(F)F)c4)ccc3c2)C1.
What is the InChIKey of ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is KVCWLVUFMPWZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-2-33-24(32)19-6-4-12-30(15-19)23(31)18-9-11-22-17(13-18)8-10-21(29-22)16-5-3-7-20(14-16)25(26,27)28/h3,5,7-11,13-14,19H,2,4,6,12,15H2,1H3.
What are the key properties of ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 58874811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).