4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride

C25H35Cl2F3N4O — CID 18353002

IUPAC4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
SMILESCCN(CC1CCN(C(=O)NCc2cccnc2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C25H33F3N4O.2ClH/c1-3-31(19(2)14-21-6-4-8-23(15-21)25(26,27)28)18-20-9-12-32(13-10-20)24(33)30-17-22-7-5-11-29-16-22;;/h4-8,11,15-16,19-20H,3,9-10,12-14,17-18H2,1-2H3,(H,30,33);2*1H
InChIKeyRGZSFJPEVZITIJ-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.82
Rot. Bonds8

About 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride

4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride (PubChem CID 18353002) has the molecular formula C25H35Cl2F3N4O and a molecular weight of 535.48 g/mol. Its IUPAC name is 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
PubChem CID18353002
Molecular FormulaC25H35Cl2F3N4O
Molecular Weight535.48 g/mol
Exact Mass534.21
IUPAC Name4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
SMILESCCN(CC1CCN(C(=O)NCc2cccnc2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C25H33F3N4O.2ClH/c1-3-31(19(2)14-21-6-4-8-23(15-21)25(26,27)28)18-20-9-12-32(13-10-20)24(33)30-17-22-7-5-11-29-16-22;;/h4-8,11,15-16,19-20H,3,9-10,12-14,17-18H2,1-2H3,(H,30,33);2*1H
InChIKeyRGZSFJPEVZITIJ-UHFFFAOYSA-N
XLogP5.82
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
The IUPAC name of 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride (CID 18353002) is 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride is CCN(CC1CCN(C(=O)NCc2cccnc2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
The InChIKey is RGZSFJPEVZITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O.2ClH/c1-3-31(19(2)14-21-6-4-8-23(15-21)25(26,27)28)18-20-9-12-32(13-10-20)24(33)30-17-22-7-5-11-29-16-22;;/h4-8,11,15-16,19-20H,3,9-10,12-14,17-18H2,1-2H3,(H,30,33);2*1H.
What are the key properties of 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride has a molecular weight of 535.48 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 18353002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).