4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide

C18H20F3N5O2 — CID 55743974

IUPAC4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)13-28-16-4-3-15(11-23-16)24-17(27)26-8-6-25(7-9-26)12-14-2-1-5-22-10-14/h1-5,10-11H,6-9,12-13H2,(H,24,27)
InChIKeyMDQUSQDCRNOBRD-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.77
Rot. Bonds5

About 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide

4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 55743974) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
PubChem CID55743974
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)13-28-16-4-3-15(11-23-16)24-17(27)26-8-6-25(7-9-26)12-14-2-1-5-22-10-14/h1-5,10-11H,6-9,12-13H2,(H,24,27)
InChIKeyMDQUSQDCRNOBRD-UHFFFAOYSA-N
XLogP2.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 55743828
N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]morpholine-4-carboxamide
CID 47041273
N-(3,4-difluorophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108549
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
4-(pyridin-4-ylmethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 126774966
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411
N-(1-methyl-6-oxo-3-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 75462280
N-(4-butylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149102
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108509
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967
4-benzamido-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 47041270
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 171093232

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide (CID 55743974) is 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)nc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is MDQUSQDCRNOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)13-28-16-4-3-15(11-23-16)24-17(27)26-8-6-25(7-9-26)12-14-2-1-5-22-10-14/h1-5,10-11H,6-9,12-13H2,(H,24,27).
What are the key properties of 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide?
4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 55743974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).