N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide

C17H17F3N2O3 — CID 175148502

IUPACN-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide
SMILESCc1[nH]c(=O)c(CNC(=O)c2ccc(C(F)(F)F)o2)c2c1CCCC2
InChIInChI=1S/C17H17F3N2O3/c1-9-10-4-2-3-5-11(10)12(15(23)22-9)8-21-16(24)13-6-7-14(25-13)17(18,19)20/h6-7H,2-5,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyMQCCSAOWCIMQOA-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.10
Rot. Bonds3

About N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide

N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide (PubChem CID 175148502) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide
PubChem CID175148502
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC NameN-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide
SMILESCc1[nH]c(=O)c(CNC(=O)c2ccc(C(F)(F)F)o2)c2c1CCCC2
InChIInChI=1S/C17H17F3N2O3/c1-9-10-4-2-3-5-11(10)12(15(23)22-9)8-21-16(24)13-6-7-14(25-13)17(18,19)20/h6-7H,2-5,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyMQCCSAOWCIMQOA-UHFFFAOYSA-N
XLogP3.10
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 175147181
6-fluoro-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]pyridine-3-carboxamide
CID 175139736
[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium
CID 118255999
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-phenyl-6-[(prop-2-enoylamino)methyl]benzamide
CID 175807364
N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 135564178
[[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid
CID 118256025
5-bromo-N-[(2-methyl-1H-indol-3-yl)methyl]furan-2-carboxamide
CID 110794088
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 118255956
N-(2,6-dimethoxyphenyl)-5-(trifluoromethyl)furan-2-carboxamide
CID 134541444
ethoxy-[2-oxo-2-[5-(trifluoromethyl)furan-2-yl]ethyl]phosphinic acid
CID 87797224
3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide
CID 118255923
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid
CID 58979081

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide?
The IUPAC name of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide (CID 175148502) is N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide?
The canonical SMILES for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide is Cc1[nH]c(=O)c(CNC(=O)c2ccc(C(F)(F)F)o2)c2c1CCCC2.
What is the InChIKey of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide?
The InChIKey is MQCCSAOWCIMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-9-10-4-2-3-5-11(10)12(15(23)22-9)8-21-16(24)13-6-7-14(25-13)17(18,19)20/h6-7H,2-5,8H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide?
N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide has a molecular weight of 354.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-(trifluoromethyl)furan-2-carboxamide is sourced from PubChem (CID 175148502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).