4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide

C20H22ClF3N4O2 — CID 46652261

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O2/c1-30-17-5-3-2-4-14(17)6-7-25-19(29)28-10-8-27(9-11-28)18-16(21)12-15(13-26-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3,(H,25,29)
InChIKeyGVKAGQWPFPSDRA-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.84
Rot. Bonds5

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 46652261) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID46652261
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O2/c1-30-17-5-3-2-4-14(17)6-7-25-19(29)28-10-8-27(9-11-28)18-16(21)12-15(13-26-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3,(H,25,29)
InChIKeyGVKAGQWPFPSDRA-UHFFFAOYSA-N
XLogP3.84
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534821
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
CID 17476375
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
4-(5-chloro-2-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539448
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44527532
N-[2-(2-methoxyphenyl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 33384548
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 82091281
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxamide
CID 33422239
(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46798262
(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27826513

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 46652261) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1ccccc1CCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is GVKAGQWPFPSDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-30-17-5-3-2-4-14(17)6-7-25-19(29)28-10-8-27(9-11-28)18-16(21)12-15(13-26-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3,(H,25,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 442.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 46652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).