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

C22H24FN3O2 — CID 110876140

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H24FN3O2/c1-15-5-4-8-19(11-15)24-22(28)26-14-18(23)12-20(26)21(27)25-10-9-16-6-2-3-7-17(16)13-25/h2-8,11,18,20H,9-10,12-14H2,1H3,(H,24,28)/t18-,20-/m0/s1
InChIKeyHRAUMNQRHUINSH-ICSRJNTNSA-N
MW381.45 g/mol
LogP3.52
Rot. Bonds2

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

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 110876140) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID110876140
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H24FN3O2/c1-15-5-4-8-19(11-15)24-22(28)26-14-18(23)12-20(26)21(27)25-10-9-16-6-2-3-7-17(16)13-25/h2-8,11,18,20H,9-10,12-14H2,1H3,(H,24,28)/t18-,20-/m0/s1
InChIKeyHRAUMNQRHUINSH-ICSRJNTNSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876130
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876105
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
(2S,4S)-N-(3-ethylphenyl)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 110876045
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
[(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-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide
CID 91919808
6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509
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)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide (CID 110876140) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide is Cc1cccc(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)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is HRAUMNQRHUINSH-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15-5-4-8-19(11-15)24-22(28)26-14-18(23)12-20(26)21(27)25-10-9-16-6-2-3-7-17(16)13-25/h2-8,11,18,20H,9-10,12-14H2,1H3,(H,24,28)/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 3.52, 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)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 110876140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).