(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

C26H34F3N5O — CID 129105254

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)nc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H34F3N5O/c1-20-18-33(23-7-8-24(31-17-23)26(27,28)29)15-16-34(20)25(35)30-12-9-21-10-13-32(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,30,35)/t20-/m1/s1
InChIKeyDLBMMWLFPZJOGJ-HXUWFJFHSA-N
MW489.59 g/mol
LogP4.62
Rot. Bonds6

About (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 129105254) has the molecular formula C26H34F3N5O and a molecular weight of 489.59 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
PubChem CID129105254
Molecular FormulaC26H34F3N5O
Molecular Weight489.59 g/mol
Exact Mass489.27
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)nc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H34F3N5O/c1-20-18-33(23-7-8-24(31-17-23)26(27,28)29)15-16-34(20)25(35)30-12-9-21-10-13-32(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,30,35)/t20-/m1/s1
InChIKeyDLBMMWLFPZJOGJ-HXUWFJFHSA-N
XLogP4.62
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (CID 129105254) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C(F)(F)F)nc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is DLBMMWLFPZJOGJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-20-18-33(23-7-8-24(31-17-23)26(27,28)29)15-16-34(20)25(35)30-12-9-21-10-13-32(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,30,35)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 129105254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).