1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one

C19H27F3N2O2 — CID 119662270

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C19H27F3N2O2/c1-14(12-15-4-2-5-16(13-15)19(20,21)22)18(25)24-9-6-17(7-10-24)26-11-3-8-23/h2,4-5,13-14,17H,3,6-12,23H2,1H3
InChIKeyYGYMNIMERWEKRA-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 119662270) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID119662270
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C19H27F3N2O2/c1-14(12-15-4-2-5-16(13-15)19(20,21)22)18(25)24-9-6-17(7-10-24)26-11-3-8-23/h2,4-5,13-14,17H,3,6-12,23H2,1H3
InChIKeyYGYMNIMERWEKRA-UHFFFAOYSA-N
XLogP3.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119664663
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119663068
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119661482
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119662177
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 119662270) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one is CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is YGYMNIMERWEKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-14(12-15-4-2-5-16(13-15)19(20,21)22)18(25)24-9-6-17(7-10-24)26-11-3-8-23/h2,4-5,13-14,17H,3,6-12,23H2,1H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 372.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 119662270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).