6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one

C24H28F3N3O2 — CID 10195090

IUPAC6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(CC(F)(F)F)C(=O)CC2
InChIInChI=1S/C24H28F3N3O2/c1-32-21-13-17-9-10-22(31)30(15-24(25,26)27)20(17)12-18(21)14-29-19-8-5-11-28-23(19)16-6-3-2-4-7-16/h2-4,6-7,12-13,19,23,28-29H,5,8-11,14-15H2,1H3/t19-,23-/m0/s1
InChIKeySUCNDDSARGPBML-CVDCTZTESA-N
MW447.50 g/mol
LogP4.12
Rot. Bonds6

About 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one

6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one (PubChem CID 10195090) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one
PubChem CID10195090
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(CC(F)(F)F)C(=O)CC2
InChIInChI=1S/C24H28F3N3O2/c1-32-21-13-17-9-10-22(31)30(15-24(25,26)27)20(17)12-18(21)14-29-19-8-5-11-28-23(19)16-6-3-2-4-7-16/h2-4,6-7,12-13,19,23,28-29H,5,8-11,14-15H2,1H3/t19-,23-/m0/s1
InChIKeySUCNDDSARGPBML-CVDCTZTESA-N
XLogP4.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one (CID 10195090) is 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(CC(F)(F)F)C(=O)CC2.
What is the InChIKey of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one?
The InChIKey is SUCNDDSARGPBML-CVDCTZTESA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-32-21-13-17-9-10-22(31)30(15-24(25,26)27)20(17)12-18(21)14-29-19-8-5-11-28-23(19)16-6-3-2-4-7-16/h2-4,6-7,12-13,19,23,28-29H,5,8-11,14-15H2,1H3/t19-,23-/m0/s1.
What are the key properties of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one?
6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one has a molecular weight of 447.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 10195090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).