N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide

C22H22F4N2O — CID 118024320

IUPACN-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide
SMILESO=C(CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21)NCC1CC1
InChIInChI=1S/C22H22F4N2O/c23-20-9-15(22(24,25)26)6-7-17(20)19-12-27-11-18-14(2-1-3-16(18)19)8-21(29)28-10-13-4-5-13/h6-7,9,11-14H,1-5,8,10H2,(H,28,29)
InChIKeyKTRCTOHEDORCNZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.24
Rot. Bonds5

About N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide

N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide (PubChem CID 118024320) has the molecular formula C22H22F4N2O and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide
PubChem CID118024320
Molecular FormulaC22H22F4N2O
Molecular Weight406.42 g/mol
Exact Mass406.17
IUPAC NameN-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide
SMILESO=C(CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21)NCC1CC1
InChIInChI=1S/C22H22F4N2O/c23-20-9-15(22(24,25)26)6-7-17(20)19-12-27-11-18-14(2-1-3-16(18)19)8-21(29)28-10-13-4-5-13/h6-7,9,11-14H,1-5,8,10H2,(H,28,29)
InChIKeyKTRCTOHEDORCNZ-UHFFFAOYSA-N
XLogP5.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide (CID 118024320) is N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide is O=C(CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide?
The InChIKey is KTRCTOHEDORCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O/c23-20-9-15(22(24,25)26)6-7-17(20)19-12-27-11-18-14(2-1-3-16(18)19)8-21(29)28-10-13-4-5-13/h6-7,9,11-14H,1-5,8,10H2,(H,28,29).
What are the key properties of N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide?
N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide has a molecular weight of 406.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide is sourced from PubChem (CID 118024320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).