N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane

C22H32ClF3N2O2 — CID 159768798

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane
SMILESC.CC(C)[C@@H](NC(=O)CC(C)C(F)(F)F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClF3N2O2.CH4/c1-13(2)19(26-18(28)12-14(3)21(23,24)25)20(29)27-10-8-16(9-11-27)15-4-6-17(22)7-5-15;/h4-7,13-14,16,19H,8-12H2,1-3H3,(H,26,28);1H4/t14?,19-;/m1./s1
InChIKeyNFVRRNVGDLCFLM-HNPYGVFOSA-N
MW448.96 g/mol
LogP5.41
Rot. Bonds6

About N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane (PubChem CID 159768798) has the molecular formula C22H32ClF3N2O2 and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane
PubChem CID159768798
Molecular FormulaC22H32ClF3N2O2
Molecular Weight448.96 g/mol
Exact Mass448.21
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane
SMILESC.CC(C)[C@@H](NC(=O)CC(C)C(F)(F)F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClF3N2O2.CH4/c1-13(2)19(26-18(28)12-14(3)21(23,24)25)20(29)27-10-8-16(9-11-27)15-4-6-17(22)7-5-15;/h4-7,13-14,16,19H,8-12H2,1-3H3,(H,26,28);1H4/t14?,19-;/m1./s1
InChIKeyNFVRRNVGDLCFLM-HNPYGVFOSA-N
XLogP5.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane (CID 159768798) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane is C.CC(C)[C@@H](NC(=O)CC(C)C(F)(F)F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane?
The InChIKey is NFVRRNVGDLCFLM-HNPYGVFOSA-N. The full InChI is InChI=1S/C21H28ClF3N2O2.CH4/c1-13(2)19(26-18(28)12-14(3)21(23,24)25)20(29)27-10-8-16(9-11-27)15-4-6-17(22)7-5-15;/h4-7,13-14,16,19H,8-12H2,1-3H3,(H,26,28);1H4/t14?,19-;/m1./s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane has a molecular weight of 448.96 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4,4,4-trifluoro-3-methylbutanamide;methane is sourced from PubChem (CID 159768798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).