3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one

C19H26F3NO — CID 177016837

IUPAC3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one
SMILESCCCC1(CCC)CN(Cc2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C19H26F3NO/c1-3-10-18(11-4-2)14-23(12-9-17(18)24)13-15-5-7-16(8-6-15)19(20,21)22/h5-8H,3-4,9-14H2,1-2H3
InChIKeyCOLYLHIABPPSBH-UHFFFAOYSA-N
MW341.42 g/mol
LogP5.07
Rot. Bonds6

About 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one

3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one (PubChem CID 177016837) has the molecular formula C19H26F3NO and a molecular weight of 341.42 g/mol. Its IUPAC name is 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one.

Molecular Properties

Compound Name3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one
PubChem CID177016837
Molecular FormulaC19H26F3NO
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one
SMILESCCCC1(CCC)CN(Cc2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C19H26F3NO/c1-3-10-18(11-4-2)14-23(12-9-17(18)24)13-15-5-7-16(8-6-15)19(20,21)22/h5-8H,3-4,9-14H2,1-2H3
InChIKeyCOLYLHIABPPSBH-UHFFFAOYSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-1,10-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132062
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
2,2-difluoro-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octane
CID 172905724
1-benzyl-3,3-bis(prop-2-enyl)piperidin-4-one
CID 69094065
4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42500639
N,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 115304018
6-[(4-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919397
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159
3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 63602482

Frequently Asked Questions

What is the IUPAC name of 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one?
The IUPAC name of 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one (CID 177016837) is 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one.
What is the SMILES notation for 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one?
The canonical SMILES for 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one is CCCC1(CCC)CN(Cc2ccc(C(F)(F)F)cc2)CCC1=O.
What is the InChIKey of 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one?
The InChIKey is COLYLHIABPPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO/c1-3-10-18(11-4-2)14-23(12-9-17(18)24)13-15-5-7-16(8-6-15)19(20,21)22/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one?
3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one has a molecular weight of 341.42 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one is sourced from PubChem (CID 177016837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).