2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride

C18H20ClF3N4O2 — CID 90643567

IUPAC2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C18H19F3N4O2.ClH/c19-18(20,21)13-3-5-14(6-4-13)24-17(26)25-9-8-23-10-15(25)12-27-16-2-1-7-22-11-16;/h1-7,11,15,23H,8-10,12H2,(H,24,26);1H
InChIKeyBOJCWRSNIGYOSS-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.41
Rot. Bonds4

About 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride

2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 90643567) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
PubChem CID90643567
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C18H19F3N4O2.ClH/c19-18(20,21)13-3-5-14(6-4-13)24-17(26)25-9-8-23-10-15(25)12-27-16-2-1-7-22-11-16;/h1-7,11,15,23H,8-10,12H2,(H,24,26);1H
InChIKeyBOJCWRSNIGYOSS-UHFFFAOYSA-N
XLogP3.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride?
The IUPAC name of 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride (CID 90643567) is 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCNCC1COc1cccnc1.
What is the InChIKey of 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride?
The InChIKey is BOJCWRSNIGYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2.ClH/c19-18(20,21)13-3-5-14(6-4-13)24-17(26)25-9-8-23-10-15(25)12-27-16-2-1-7-22-11-16;/h1-7,11,15,23H,8-10,12H2,(H,24,26);1H.
What are the key properties of 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride?
2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 416.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 90643567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).