N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine

C27H29F5N2O — CID 145043083

IUPACN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine
SMILESC=C(NCc1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H29F5N2O/c1-18(25(9-10-25)27(30,31)32)33-14-19-2-4-20(5-3-19)15-34-11-8-21-12-24(7-6-22(21)16-34)35-17-23-13-26(23,28)29/h2-7,12,23,33H,1,8-11,13-17H2
InChIKeyGPGDWNMEYSJSOA-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.22
Rot. Bonds9

About N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine

N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine (PubChem CID 145043083) has the molecular formula C27H29F5N2O and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine.

Molecular Properties

Compound NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine
PubChem CID145043083
Molecular FormulaC27H29F5N2O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine
SMILESC=C(NCc1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H29F5N2O/c1-18(25(9-10-25)27(30,31)32)33-14-19-2-4-20(5-3-19)15-34-11-8-21-12-24(7-6-22(21)16-34)35-17-23-13-26(23,28)29/h2-7,12,23,33H,1,8-11,13-17H2
InChIKeyGPGDWNMEYSJSOA-UHFFFAOYSA-N
XLogP6.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine?
The IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine (CID 145043083) is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine.
What is the SMILES notation for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine?
The canonical SMILES for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine is C=C(NCc1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine?
The InChIKey is GPGDWNMEYSJSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5N2O/c1-18(25(9-10-25)27(30,31)32)33-14-19-2-4-20(5-3-19)15-34-11-8-21-12-24(7-6-22(21)16-34)35-17-23-13-26(23,28)29/h2-7,12,23,33H,1,8-11,13-17H2.
What are the key properties of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine?
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine has a molecular weight of 492.53 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine is sourced from PubChem (CID 145043083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).