1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine

C20H22F4N2O3S — CID 55829837

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
SMILESCOc1ccc(CN2CCC(Nc3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C20H22F4N2O3S/c1-29-18-7-6-14(12-16(18)21)13-26-10-8-15(9-11-26)25-17-4-2-3-5-19(17)30(27,28)20(22,23)24/h2-7,12,15,25H,8-11,13H2,1H3
InChIKeyLFFSESYVOABARX-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.20
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine

1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine (PubChem CID 55829837) has the molecular formula C20H22F4N2O3S and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
PubChem CID55829837
Molecular FormulaC20H22F4N2O3S
Molecular Weight446.47 g/mol
Exact Mass446.13
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
SMILESCOc1ccc(CN2CCC(Nc3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C20H22F4N2O3S/c1-29-18-7-6-14(12-16(18)21)13-26-10-8-15(9-11-26)25-17-4-2-3-5-19(17)30(27,28)20(22,23)24/h2-7,12,15,25H,8-11,13H2,1H3
InChIKeyLFFSESYVOABARX-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
4-(2-chlorophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 60543998
2-benzamido-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55959028
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
CID 133319319
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 55958260
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
CID 55909734
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874
(2S)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 55958130
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 33070046

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine (CID 55829837) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine is COc1ccc(CN2CCC(Nc3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
The InChIKey is LFFSESYVOABARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3S/c1-29-18-7-6-14(12-16(18)21)13-26-10-8-15(9-11-26)25-17-4-2-3-5-19(17)30(27,28)20(22,23)24/h2-7,12,15,25H,8-11,13H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine has a molecular weight of 446.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 55829837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).