6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde

C25H29F3N2O2 — CID 174646777

IUPAC6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(C=O)N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N2O2/c1-18-4-2-13-29(18)14-3-15-32-23-11-12-24-19(16-23)5-8-22(17-31)30(24)21-9-6-20(7-10-21)25(26,27)28/h6-7,9-12,16-18,22H,2-5,8,13-15H2,1H3/t18-,22?/m1/s1
InChIKeyZDKVXCLAJXAZDW-ZZWBGTBQSA-N
MW446.51 g/mol
LogP5.61
Rot. Bonds7

About 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde

6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde (PubChem CID 174646777) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde.

Molecular Properties

Compound Name6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde
PubChem CID174646777
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(C=O)N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N2O2/c1-18-4-2-13-29(18)14-3-15-32-23-11-12-24-19(16-23)5-8-22(17-31)30(24)21-9-6-20(7-10-21)25(26,27)28/h6-7,9-12,16-18,22H,2-5,8,13-15H2,1H3/t18-,22?/m1/s1
InChIKeyZDKVXCLAJXAZDW-ZZWBGTBQSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
The IUPAC name of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde (CID 174646777) is 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde.
What is the SMILES notation for 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
The canonical SMILES for 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(C=O)N2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
The InChIKey is ZDKVXCLAJXAZDW-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-18-4-2-13-29(18)14-3-15-32-23-11-12-24-19(16-23)5-8-22(17-31)30(24)21-9-6-20(7-10-21)25(26,27)28/h6-7,9-12,16-18,22H,2-5,8,13-15H2,1H3/t18-,22?/m1/s1.
What are the key properties of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde has a molecular weight of 446.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carbaldehyde is sourced from PubChem (CID 174646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).