4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one

C20H26F2N2O3S — CID 19905375

IUPAC4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(SC(F)F)cc2C(N2CCN(CC3CC3)CC2=O)C1O
InChIInChI=1S/C20H26F2N2O3S/c1-20(2)18(26)17(14-9-13(28-19(21)22)5-6-15(14)27-20)24-8-7-23(11-16(24)25)10-12-3-4-12/h5-6,9,12,17-19,26H,3-4,7-8,10-11H2,1-2H3
InChIKeyIEEPSWKRKXQJIL-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.13
Rot. Bonds5

About 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one

4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one (PubChem CID 19905375) has the molecular formula C20H26F2N2O3S and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
PubChem CID19905375
Molecular FormulaC20H26F2N2O3S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(SC(F)F)cc2C(N2CCN(CC3CC3)CC2=O)C1O
InChIInChI=1S/C20H26F2N2O3S/c1-20(2)18(26)17(14-9-13(28-19(21)22)5-6-15(14)27-20)24-8-7-23(11-16(24)25)10-12-3-4-12/h5-6,9,12,17-19,26H,3-4,7-8,10-11H2,1-2H3
InChIKeyIEEPSWKRKXQJIL-UHFFFAOYSA-N
XLogP3.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 67912029
4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
CID 54044671
1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 19905331
1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
CID 67918412
1-[(3R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 59981717
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 19905353
2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
CID 139667213
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
1-[3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67783510
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18645896

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one (CID 19905375) is 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one is CC1(C)Oc2ccc(SC(F)F)cc2C(N2CCN(CC3CC3)CC2=O)C1O.
What is the InChIKey of 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The InChIKey is IEEPSWKRKXQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3S/c1-20(2)18(26)17(14-9-13(28-19(21)22)5-6-15(14)27-20)24-8-7-23(11-16(24)25)10-12-3-4-12/h5-6,9,12,17-19,26H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one has a molecular weight of 412.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-[6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one is sourced from PubChem (CID 19905375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).