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

C24H27F3N2O2 — CID 166719090

IUPACN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-2-23(30)28-11-16-3-5-17(6-4-16)12-29-13-18-7-8-20(9-21(18)22(25)14-29)31-15-19-10-24(19,26)27/h3-9,19,22H,2,10-15H2,1H3,(H,28,30)
InChIKeyFEUDPOWWKCONQX-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.77
Rot. Bonds8

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

N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide (PubChem CID 166719090) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide
PubChem CID166719090
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-2-23(30)28-11-16-3-5-17(6-4-16)12-29-13-18-7-8-20(9-21(18)22(25)14-29)31-15-19-10-24(19,26)27/h3-9,19,22H,2,10-15H2,1H3,(H,28,30)
InChIKeyFEUDPOWWKCONQX-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide?
The IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide (CID 166719090) is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1.
What is the InChIKey of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide?
The InChIKey is FEUDPOWWKCONQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-2-23(30)28-11-16-3-5-17(6-4-16)12-29-13-18-7-8-20(9-21(18)22(25)14-29)31-15-19-10-24(19,26)27/h3-9,19,22H,2,10-15H2,1H3,(H,28,30).
What are the key properties of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide?
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide has a molecular weight of 432.49 g/mol, XLogP of 4.77, 8 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]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 166719090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).