4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C20H18F2N2O3 — CID 70105141

IUPAC4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(NCC(=O)c2ccc(F)c(F)c2)C1O
InChIInChI=1S/C20H18F2N2O3/c1-20(2)19(26)18(13-7-11(9-23)3-6-17(13)27-20)24-10-16(25)12-4-5-14(21)15(22)8-12/h3-8,18-19,24,26H,10H2,1-2H3
InChIKeyHSBRSHVYFBZBEM-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.88
Rot. Bonds4

About 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 70105141) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID70105141
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(NCC(=O)c2ccc(F)c(F)c2)C1O
InChIInChI=1S/C20H18F2N2O3/c1-20(2)19(26)18(13-7-11(9-23)3-6-17(13)27-20)24-10-16(25)12-4-5-14(21)15(22)8-12/h3-8,18-19,24,26H,10H2,1-2H3
InChIKeyHSBRSHVYFBZBEM-UHFFFAOYSA-N
XLogP2.88
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile with MolForge

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Related Compounds

1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
CID 70105324
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
(3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14301324
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 70105141) is 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(NCC(=O)c2ccc(F)c(F)c2)C1O.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is HSBRSHVYFBZBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c1-20(2)19(26)18(13-7-11(9-23)3-6-17(13)27-20)24-10-16(25)12-4-5-14(21)15(22)8-12/h3-8,18-19,24,26H,10H2,1-2H3.
What are the key properties of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 372.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 70105141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).