(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine

C24H29F3N2O — CID 44593634

About (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44593634) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

• Compound Name: (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
• PubChem CID: 44593634
• Molecular Formula: C24H29F3N2O
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.22
• IUPAC Name: (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
• SMILES: COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2
• InChI: InChI=1S/C24H29F3N2O/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3/t20?,21-,23-/m0/s1
• InChIKey: UOYMONBFUXQTMB-ZXNYFWILSA-N
• XLogP: 5.26
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?

The IUPAC name of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine (CID 44593634) is (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine.

What is the SMILES notation for (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?

The canonical SMILES for (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2.

What is the InChIKey of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?

The InChIKey is UOYMONBFUXQTMB-ZXNYFWILSA-N. The full InChI is InChI=1S/C24H29F3N2O/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3/t20?,21-,23-/m0/s1.

What are the key properties of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?

(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 418.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44593634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).