(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide

C23H26FN3O2 — CID 110876130

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26FN3O2/c1-2-16-6-5-9-20(12-16)25-23(29)27-15-19(24)13-21(27)22(28)26-11-10-17-7-3-4-8-18(17)14-26/h3-9,12,19,21H,2,10-11,13-15H2,1H3,(H,25,29)/t19-,21-/m0/s1
InChIKeySSIAEVCYYWUVFF-FPOVZHCZSA-N
MW395.48 g/mol
LogP3.78
Rot. Bonds3

About (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876130) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876130
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26FN3O2/c1-2-16-6-5-9-20(12-16)25-23(29)27-15-19(24)13-21(27)22(28)26-11-10-17-7-3-4-8-18(17)14-26/h3-9,12,19,21H,2,10-11,13-15H2,1H3,(H,25,29)/t19-,21-/m0/s1
InChIKeySSIAEVCYYWUVFF-FPOVZHCZSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110876140
(2S,4S)-N-(3-ethylphenyl)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 110876045
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876105
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110876077
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364
methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109137549
1-N-(3-ethylphenyl)pyrrolidine-1,3,4-tricarboxamide
CID 126815827
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876130) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide is CCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is SSIAEVCYYWUVFF-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-2-16-6-5-9-20(12-16)25-23(29)27-15-19(24)13-21(27)22(28)26-11-10-17-7-3-4-8-18(17)14-26/h3-9,12,19,21H,2,10-11,13-15H2,1H3,(H,25,29)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).