(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide

C23H26FN3O2 — CID 110876093

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26FN3O2/c1-15-7-8-16(2)20(11-15)25-23(29)27-14-19(24)12-21(27)22(28)26-10-9-17-5-3-4-6-18(17)13-26/h3-8,11,19,21H,9-10,12-14H2,1-2H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyUXAPSKWQQPRUNH-FPOVZHCZSA-N
MW395.48 g/mol
LogP3.83
Rot. Bonds2

About (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876093) 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-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876093
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26FN3O2/c1-15-7-8-16(2)20(11-15)25-23(29)27-14-19(24)12-21(27)22(28)26-10-9-17-5-3-4-6-18(17)13-26/h3-8,11,19,21H,9-10,12-14H2,1-2H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyUXAPSKWQQPRUNH-FPOVZHCZSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876093) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide is Cc1ccc(C)c(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-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is UXAPSKWQQPRUNH-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15-7-8-16(2)20(11-15)25-23(29)27-14-19(24)12-21(27)22(28)26-10-9-17-5-3-4-6-18(17)13-26/h3-8,11,19,21H,9-10,12-14H2,1-2H3,(H,25,29)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.83, 2 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-(2,5-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).