(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C18H19ClFN2O+ — CID 8876903

IUPAC(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H18ClFN2O/c1-12(18(23)21-17-7-6-15(20)10-16(17)19)22-9-8-13-4-2-3-5-14(13)11-22/h6-12H,2-5H2,1H3/p+1/t12-/m1/s1
InChIKeyIWYRDPZJWQJYBR-GFCCVEGCSA-O
MW333.81 g/mol
LogP3.85
Rot. Bonds3

About (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8876903) has the molecular formula C18H19ClFN2O+ and a molecular weight of 333.81 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8876903
Molecular FormulaC18H19ClFN2O+
Molecular Weight333.81 g/mol
Exact Mass333.12
IUPAC Name(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H18ClFN2O/c1-12(18(23)21-17-7-6-15(20)10-16(17)19)22-9-8-13-4-2-3-5-14(13)11-22/h6-12H,2-5H2,1H3/p+1/t12-/m1/s1
InChIKeyIWYRDPZJWQJYBR-GFCCVEGCSA-O
XLogP3.85
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876911
(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide
CID 8859904
(2R)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8877004
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 2454561
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109
N-(2-chloro-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 60852332
N-(2-chloro-4-fluorophenyl)-2-[(1-phenylcyclopentyl)methylamino]propanamide
CID 55478369

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8876903) is (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1Cl)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is IWYRDPZJWQJYBR-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H18ClFN2O/c1-12(18(23)21-17-7-6-15(20)10-16(17)19)22-9-8-13-4-2-3-5-14(13)11-22/h6-12H,2-5H2,1H3/p+1/t12-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 333.81 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8876903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).