2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane

C26H42ClF5N2O — CID 142021419

IUPAC2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane
SMILESCC.CC1CCCCC1.CF.CN1CCC(N(CC(F)(F)F)C(=O)Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H19ClF4N2O.C7H14.C2H6.CH3F/c1-22-6-4-13(5-7-22)23(10-16(19,20)21)15(24)8-11-2-3-12(18)9-14(11)17;1-7-5-3-2-4-6-7;2*1-2/h2-3,9,13H,4-8,10H2,1H3;7H,2-6H2,1H3;1-2H3;1H3
InChIKeyYRGGKXJMUXBGQR-UHFFFAOYSA-N
MW529.08 g/mol
LogP7.71
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane

2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane (PubChem CID 142021419) has the molecular formula C26H42ClF5N2O and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane
PubChem CID142021419
Molecular FormulaC26H42ClF5N2O
Molecular Weight529.08 g/mol
Exact Mass528.29
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane
SMILESCC.CC1CCCCC1.CF.CN1CCC(N(CC(F)(F)F)C(=O)Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H19ClF4N2O.C7H14.C2H6.CH3F/c1-22-6-4-13(5-7-22)23(10-16(19,20)21)15(24)8-11-2-3-12(18)9-14(11)17;1-7-5-3-2-4-6-7;2*1-2/h2-3,9,13H,4-8,10H2,1H3;7H,2-6H2,1H3;1-2H3;1H3
InChIKeyYRGGKXJMUXBGQR-UHFFFAOYSA-N
XLogP7.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane (CID 142021419) is 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane is CC.CC1CCCCC1.CF.CN1CCC(N(CC(F)(F)F)C(=O)Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane?
The InChIKey is YRGGKXJMUXBGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF4N2O.C7H14.C2H6.CH3F/c1-22-6-4-13(5-7-22)23(10-16(19,20)21)15(24)8-11-2-3-12(18)9-14(11)17;1-7-5-3-2-4-6-7;2*1-2/h2-3,9,13H,4-8,10H2,1H3;7H,2-6H2,1H3;1-2H3;1H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane?
2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane has a molecular weight of 529.08 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane is sourced from PubChem (CID 142021419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).