(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine

C24H29F3N2O2 — CID 11327981

IUPAC(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2
InChIInChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1
InChIKeyODEBBNRINYMIRX-ACIOBRDBSA-N
MW434.50 g/mol
LogP4.63
Rot. Bonds5

About (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 11327981) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID11327981
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2
InChIInChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1
InChIKeyODEBBNRINYMIRX-ACIOBRDBSA-N
XLogP4.63
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine (CID 11327981) is (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2.
What is the InChIKey of (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is ODEBBNRINYMIRX-ACIOBRDBSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1.
What are the key properties of (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 434.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 11327981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).