1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide

C22H24F3N3O — CID 164841115

IUPAC1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2ccccc2C1(c1ccc(F)cc1)[C@@H]1CN(C)CC1(F)F
InChIInChI=1S/C22H24F3N3O/c1-26-20(29)28-12-11-15-5-3-4-6-18(15)22(28,16-7-9-17(23)10-8-16)19-13-27(2)14-21(19,24)25/h3-10,19H,11-14H2,1-2H3,(H,26,29)/t19-,22?/m1/s1
InChIKeyKMRXIYDUENTISH-LCQOSCCDSA-N
MW403.45 g/mol
LogP3.46
Rot. Bonds2

About 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide

1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 164841115) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID164841115
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2ccccc2C1(c1ccc(F)cc1)[C@@H]1CN(C)CC1(F)F
InChIInChI=1S/C22H24F3N3O/c1-26-20(29)28-12-11-15-5-3-4-6-18(15)22(28,16-7-9-17(23)10-8-16)19-13-27(2)14-21(19,24)25/h3-10,19H,11-14H2,1-2H3,(H,26,29)/t19-,22?/m1/s1
InChIKeyKMRXIYDUENTISH-LCQOSCCDSA-N
XLogP3.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide (CID 164841115) is 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide is CNC(=O)N1CCc2ccccc2C1(c1ccc(F)cc1)[C@@H]1CN(C)CC1(F)F.
What is the InChIKey of 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is KMRXIYDUENTISH-LCQOSCCDSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-26-20(29)28-12-11-15-5-3-4-6-18(15)22(28,16-7-9-17(23)10-8-16)19-13-27(2)14-21(19,24)25/h3-10,19H,11-14H2,1-2H3,(H,26,29)/t19-,22?/m1/s1.
What are the key properties of 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 164841115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).