ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H22F2N2O2 — CID 144882591

IUPACethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C20H22F2N2O2/c1-3-26-19(25)17-10-15-6-4-5-7-16(15)13-24(17)12-14-8-9-18(23-11-14)20(2,21)22/h4-9,11,17H,3,10,12-13H2,1-2H3
InChIKeyLPLGUNOBHBPVQP-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 144882591) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID144882591
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Nameethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C20H22F2N2O2/c1-3-26-19(25)17-10-15-6-4-5-7-16(15)13-24(17)12-14-8-9-18(23-11-14)20(2,21)22/h4-9,11,17H,3,10,12-13H2,1-2H3
InChIKeyLPLGUNOBHBPVQP-UHFFFAOYSA-N
XLogP3.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 16190550
(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
CID 23631277
2-(dimethylamino)ethyl 3-(pyridin-2-ylmethyl)-1H-indene-2-carboxylate
CID 11809446
Ethyl 1-(2-pyridinylmethyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 42293136
Ethyl 1-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 45239477
sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231579
ethyl 2-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70683636
1-Isoquinolineacetic acid, alpha,alpha-difluoro-, ethyl ester
CID 71479705
Ethyl 4-phenyl-3-(pyridin-2-yl)-2-(trifluoromethyl)-2,3-dihydroazete-2-carboxylate
CID 145714120
Ethyl 2,2-difluoro-2-(2-methyl-5-pyridin-2-ylphenyl)acetate
CID 162398158
Ethyl 2,2-difluoro-2-[2-methyl-4-(5-methyl-2-pyridinyl)phenyl]acetate
CID 162398363
Ethyl 2-[4-(5-benzyl-2-pyridinyl)phenyl]-2,2-difluoroacetate
CID 162398367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 144882591) is ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(C)(F)F)nc1.
What is the InChIKey of ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LPLGUNOBHBPVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-3-26-19(25)17-10-15-6-4-5-7-16(15)13-24(17)12-14-8-9-18(23-11-14)20(2,21)22/h4-9,11,17H,3,10,12-13H2,1-2H3.
What are the key properties of ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 144882591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).