1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine

C54H58F6N6O5 — CID 157224620

IUPAC1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccccn1)c1ccccc1C(F)(F)F.O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C27H28F3N3O2.C14H19NO3.C13H11F3N2/c28-27(29,30)23-11-5-4-10-22(23)25(24-12-6-7-15-31-24)32-26(34)20-13-16-33(17-14-20)18-19-35-21-8-2-1-3-9-21;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;14-13(15,16)10-6-2-1-5-9(10)12(17)11-7-3-4-8-18-11/h1-12,15,20,25H,13-14,16-19H2,(H,32,34);1-5,12H,6-11H2,(H,16,17);1-8,12H,17H2
InChIKeyATKAFIJOLWFEFL-UHFFFAOYSA-N
MW985.08 g/mol
LogP10.11
Rot. Bonds15

About 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine

1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine (PubChem CID 157224620) has the molecular formula C54H58F6N6O5 and a molecular weight of 985.08 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine
PubChem CID157224620
Molecular FormulaC54H58F6N6O5
Molecular Weight985.08 g/mol
Exact Mass984.44
IUPAC Name1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccccn1)c1ccccc1C(F)(F)F.O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C27H28F3N3O2.C14H19NO3.C13H11F3N2/c28-27(29,30)23-11-5-4-10-22(23)25(24-12-6-7-15-31-24)32-26(34)20-13-16-33(17-14-20)18-19-35-21-8-2-1-3-9-21;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;14-13(15,16)10-6-2-1-5-9(10)12(17)11-7-3-4-8-18-11/h1-12,15,20,25H,13-14,16-19H2,(H,32,34);1-5,12H,6-11H2,(H,16,17);1-8,12H,17H2
InChIKeyATKAFIJOLWFEFL-UHFFFAOYSA-N
XLogP10.11
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.08
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-methylphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 49791408
N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 137423473
N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 46943049
N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 46944232
1-[2-(4-fluorophenoxy)ethyl]-N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
CID 49786278
1-[3-(4-fluorophenoxy)propyl]-N-[(3-methyl-2-pyridinyl)-phenylmethyl]piperidine-4-carboxamide
CID 49790156
N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 132459656
(3S)-3-(3,5-difluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-(2-phenoxyacetyl)piperazin-2-yl]ethyl]-3-pyridyl]-3-(4-fluorophenyl)propanamide
CID 117846810
(2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587256
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid
CID 170587646
(2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291982
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid
CID 177893210

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine (CID 157224620) is 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine is NC(c1ccccn1)c1ccccc1C(F)(F)F.O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is ATKAFIJOLWFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2.C14H19NO3.C13H11F3N2/c28-27(29,30)23-11-5-4-10-22(23)25(24-12-6-7-15-31-24)32-26(34)20-13-16-33(17-14-20)18-19-35-21-8-2-1-3-9-21;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;14-13(15,16)10-6-2-1-5-9(10)12(17)11-7-3-4-8-18-11/h1-12,15,20,25H,13-14,16-19H2,(H,32,34);1-5,12H,6-11H2,(H,16,17);1-8,12H,17H2.
What are the key properties of 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine?
1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 985.08 g/mol, XLogP of 10.11, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)piperidine-4-carboxylic acid;1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;pyridin-2-yl-[2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 157224620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).