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

C25H31F3N2O — CID 44593636

IUPAC(2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2
InChIInChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1
InChIKeyPRBFCWQZDUFTDN-GXBCDIMNSA-N
MW432.53 g/mol
LogP5.43
Rot. Bonds5

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

(2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44593636) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44593636
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name(2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2
InChIInChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1
InChIKeyPRBFCWQZDUFTDN-GXBCDIMNSA-N
XLogP5.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine (CID 44593636) is (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2.
What is the InChIKey of (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is PRBFCWQZDUFTDN-GXBCDIMNSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1.
What are the key properties of (2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 432.53 g/mol, XLogP of 5.43, 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-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44593636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).