2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone

C26H26F4N2O — CID 59178628

IUPAC2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone
SMILESC[C@@H](NCC1CN(C(=O)C(F)(F)F)CCC1c1cccc(F)c1)c1cccc2ccccc12
InChIInChI=1S/C26H26F4N2O/c1-17(22-11-5-7-18-6-2-3-10-24(18)22)31-15-20-16-32(25(33)26(28,29)30)13-12-23(20)19-8-4-9-21(27)14-19/h2-11,14,17,20,23,31H,12-13,15-16H2,1H3/t17-,20?,23?/m1/s1
InChIKeyJQGCZTFFTSFCCE-WMAFBANVSA-N
MW458.50 g/mol
LogP5.82
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 59178628) has the molecular formula C26H26F4N2O and a molecular weight of 458.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID59178628
Molecular FormulaC26H26F4N2O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone
SMILESC[C@@H](NCC1CN(C(=O)C(F)(F)F)CCC1c1cccc(F)c1)c1cccc2ccccc12
InChIInChI=1S/C26H26F4N2O/c1-17(22-11-5-7-18-6-2-3-10-24(18)22)31-15-20-16-32(25(33)26(28,29)30)13-12-23(20)19-8-4-9-21(27)14-19/h2-11,14,17,20,23,31H,12-13,15-16H2,1H3/t17-,20?,23?/m1/s1
InChIKeyJQGCZTFFTSFCCE-WMAFBANVSA-N
XLogP5.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 66906442
(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59178634
(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
CID 59178554
5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid
CID 59178591
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59178585
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59178652
4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid
CID 59178741
3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
CID 91183060
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
CID 68909894

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone (CID 59178628) is 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone is C[C@@H](NCC1CN(C(=O)C(F)(F)F)CCC1c1cccc(F)c1)c1cccc2ccccc12.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is JQGCZTFFTSFCCE-WMAFBANVSA-N. The full InChI is InChI=1S/C26H26F4N2O/c1-17(22-11-5-7-18-6-2-3-10-24(18)22)31-15-20-16-32(25(33)26(28,29)30)13-12-23(20)19-8-4-9-21(27)14-19/h2-11,14,17,20,23,31H,12-13,15-16H2,1H3/t17-,20?,23?/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 458.50 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).