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

C18H17ClF4N4O — CID 27534821

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1F)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H17ClF4N4O/c19-14-9-13(18(21,22)23)11-24-16(14)26-5-7-27(8-6-26)17(28)25-10-12-3-1-2-4-15(12)20/h1-4,9,11H,5-8,10H2,(H,25,28)
InChIKeyCKGKSIOUHSUFRH-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.92
Rot. Bonds3

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

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 27534821) has the molecular formula C18H17ClF4N4O and a molecular weight of 416.81 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID27534821
Molecular FormulaC18H17ClF4N4O
Molecular Weight416.81 g/mol
Exact Mass416.10
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1F)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H17ClF4N4O/c19-14-9-13(18(21,22)23)11-24-16(14)26-5-7-27(8-6-26)17(28)25-10-12-3-1-2-4-15(12)20/h1-4,9,11H,5-8,10H2,(H,25,28)
InChIKeyCKGKSIOUHSUFRH-UHFFFAOYSA-N
XLogP3.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 46652261
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxamide
CID 33422239
N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113107500
N-[(2-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51274238
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 4587122
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27826439
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589113

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide (CID 27534821) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccccc1F)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CKGKSIOUHSUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N4O/c19-14-9-13(18(21,22)23)11-24-16(14)26-5-7-27(8-6-26)17(28)25-10-12-3-1-2-4-15(12)20/h1-4,9,11H,5-8,10H2,(H,25,28).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 416.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 27534821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).