1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

C20H27F3N2O — CID 119623905

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(NCC2CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O/c1-14(16-4-6-17(7-5-16)20(21,22)23)12-19(26)25-10-8-18(9-11-25)24-13-15-2-3-15/h4-7,14-15,18,24H,2-3,8-13H2,1H3
InChIKeyXYOOCIBUHRYAIQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.19
Rot. Bonds6

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 119623905) has the molecular formula C20H27F3N2O and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID119623905
Molecular FormulaC20H27F3N2O
Molecular Weight368.44 g/mol
Exact Mass368.21
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(NCC2CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O/c1-14(16-4-6-17(7-5-16)20(21,22)23)12-19(26)25-10-8-18(9-11-25)24-13-15-2-3-15/h4-7,14-15,18,24H,2-3,8-13H2,1H3
InChIKeyXYOOCIBUHRYAIQ-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one;hydrochloride
CID 119622481
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119624595
1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 56503062
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 81483865
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119621897
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one
CID 119645141
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
CID 119622399
1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 130471099
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
CID 52511834

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one (CID 119623905) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCC(NCC2CC2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is XYOOCIBUHRYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O/c1-14(16-4-6-17(7-5-16)20(21,22)23)12-19(26)25-10-8-18(9-11-25)24-13-15-2-3-15/h4-7,14-15,18,24H,2-3,8-13H2,1H3.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 368.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 119623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).