methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

C25H25F3N2O2 — CID 135356337

IUPACmethyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@@H]2c3ccc(C#N)cc3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C25H25F3N2O2/c1-15-9-18-10-17(13-29)5-7-19(18)24(30(15)14-25(2,3)28)23-20(26)11-16(12-21(23)27)6-8-22(31)32-4/h5-8,10-12,15,24H,9,14H2,1-4H3/b8-6+/t15-,24+/m1/s1
InChIKeyMRHMCMBYLZMOAO-MZLOPWLNSA-N
MW442.48 g/mol
LogP5.11
Rot. Bonds5

About methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 135356337) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
PubChem CID135356337
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Namemethyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@@H]2c3ccc(C#N)cc3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C25H25F3N2O2/c1-15-9-18-10-17(13-29)5-7-19(18)24(30(15)14-25(2,3)28)23-20(26)11-16(12-21(23)27)6-8-22(31)32-4/h5-8,10-12,15,24H,9,14H2,1-4H3/b8-6+/t15-,24+/m1/s1
InChIKeyMRHMCMBYLZMOAO-MZLOPWLNSA-N
XLogP5.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate with MolForge

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Related Compounds

US10087191, Example 93
CID 124148312
US10087191, Example 59
CID 124148507
US10087191, Example 34
CID 124148854
ethyl (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 57987466
ethyl (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 57987518
ethyl (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 57987550
methyl (E)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
CID 66917954
Methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
CID 66917955
Ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 76697400
Ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 76697422
Ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 76697439
3-(2-Trifluoroacetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-acrylic acid ethyl ester
CID 86592988

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (CID 135356337) is methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c([C@@H]2c3ccc(C#N)cc3C[C@@H](C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The InChIKey is MRHMCMBYLZMOAO-MZLOPWLNSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-15-9-18-10-17(13-29)5-7-19(18)24(30(15)14-25(2,3)28)23-20(26)11-16(12-21(23)27)6-8-22(31)32-4/h5-8,10-12,15,24H,9,14H2,1-4H3/b8-6+/t15-,24+/m1/s1.
What are the key properties of methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 442.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 135356337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).