(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H17FN2O — CID 104896468

IUPAC(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2)ccc1F
InChIInChI=1S/C17H17FN2O/c1-11-8-14(6-7-15(11)18)20-17(21)16-9-12-4-2-3-5-13(12)10-19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyQFXKLFGLQQIZAR-INIZCTEOSA-N
MW284.33 g/mol
LogP2.79
Rot. Bonds2

About (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896468) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896468
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2)ccc1F
InChIInChI=1S/C17H17FN2O/c1-11-8-14(6-7-15(11)18)20-17(21)16-9-12-4-2-3-5-13(12)10-19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyQFXKLFGLQQIZAR-INIZCTEOSA-N
XLogP2.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896209
(2S)-N-(4-fluoro-3-methylphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 62813197
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-(6-fluoro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103794922
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681
N-(4-acetamido-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119283809
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107594914

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896468) is (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2)ccc1F.
What is the InChIKey of (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QFXKLFGLQQIZAR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-8-14(6-7-15(11)18)20-17(21)16-9-12-4-2-3-5-13(12)10-19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 284.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).