1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one

C17H18F3NO4S — CID 19905356

IUPAC1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2cc(S(=O)(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C17H18F3NO4S/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(6-7-14(12)25-16)26(23,24)17(18,19)20/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyHADIFBMCBPZANU-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.50
Rot. Bonds2

About 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one

1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one (PubChem CID 19905356) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one
PubChem CID19905356
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Name1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2cc(S(=O)(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C17H18F3NO4S/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(6-7-14(12)25-16)26(23,24)17(18,19)20/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyHADIFBMCBPZANU-UHFFFAOYSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-4-(2-oxopiperidin-1-yl)chromene-6-sulfonamide
CID 174337157
3-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]pyridine
CID 23195775
4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one
CID 139980062
4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride
CID 139667234
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
CID 19387292
1-(8-chloro-2,2-dimethyl-1H-quinolin-4-yl)pyrrolidin-2-one
CID 67869814
1-[2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-4-(1-hydroxyethyl)pyridin-2-one
CID 19092512
2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 14748246
1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153
4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
CID 14511116
N-[6,6-dimethyl-5-oxo-8-(2-oxopyrrolidin-1-yl)naphthalen-2-yl]-N-methylacetamide
CID 14957745
methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387169

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one (CID 19905356) is 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one is CC1(C)C=C(N2CCCCC2=O)c2cc(S(=O)(=O)C(F)(F)F)ccc2O1.
What is the InChIKey of 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one?
The InChIKey is HADIFBMCBPZANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(6-7-14(12)25-16)26(23,24)17(18,19)20/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one?
1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one has a molecular weight of 389.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]piperidin-2-one is sourced from PubChem (CID 19905356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).