(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one

C19H28F3N3O — CID 58834426

IUPAC(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C19H28F3N3O/c1-13(2)17(18(26)25-11-9-16(10-12-25)24(3)4)23-15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16-17,23H,9-12H2,1-4H3/t17-/m1/s1
InChIKeyBSHGYQCFEVFIBU-QGZVFWFLSA-N
MW371.45 g/mol
LogP3.69
Rot. Bonds5

About (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one

(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one (PubChem CID 58834426) has the molecular formula C19H28F3N3O and a molecular weight of 371.45 g/mol. Its IUPAC name is (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one
PubChem CID58834426
Molecular FormulaC19H28F3N3O
Molecular Weight371.45 g/mol
Exact Mass371.22
IUPAC Name(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C19H28F3N3O/c1-13(2)17(18(26)25-11-9-16(10-12-25)24(3)4)23-15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16-17,23H,9-12H2,1-4H3/t17-/m1/s1
InChIKeyBSHGYQCFEVFIBU-QGZVFWFLSA-N
XLogP3.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one?
The IUPAC name of (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one (CID 58834426) is (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one.
What is the SMILES notation for (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one?
The canonical SMILES for (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one?
The InChIKey is BSHGYQCFEVFIBU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28F3N3O/c1-13(2)17(18(26)25-11-9-16(10-12-25)24(3)4)23-15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16-17,23H,9-12H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one?
(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one has a molecular weight of 371.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one is sourced from PubChem (CID 58834426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).