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

C22H23ClFN3O2 — CID 110876095

IUPAC(2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C22H23ClFN3O2/c1-14-6-7-19(18(23)10-14)25-22(29)27-13-17(24)11-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10,17,20H,8-9,11-13H2,1H3,(H,25,29)/t17-,20-/m0/s1
InChIKeyOOUPIYCLPYIZIC-PXNSSMCTSA-N
MW415.90 g/mol
LogP4.18
Rot. Bonds2

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

(2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876095) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876095
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name(2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C22H23ClFN3O2/c1-14-6-7-19(18(23)10-14)25-22(29)27-13-17(24)11-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10,17,20H,8-9,11-13H2,1H3,(H,25,29)/t17-,20-/m0/s1
InChIKeyOOUPIYCLPYIZIC-PXNSSMCTSA-N
XLogP4.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876095) is (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c(Cl)c1.
What is the InChIKey of (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is OOUPIYCLPYIZIC-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-14-6-7-19(18(23)10-14)25-22(29)27-13-17(24)11-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10,17,20H,8-9,11-13H2,1H3,(H,25,29)/t17-,20-/m0/s1.
What are the key properties of (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).