(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C29H33F3N2O — CID 140570762

IUPAC(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCc1cccc(CC)c1-c1cnc(C(F)(F)F)c([C@H](C[C@@H]2CC[C@H](N)c3ccccc32)OC)c1
InChIInChI=1S/C29H33F3N2O/c1-4-18-9-8-10-19(5-2)27(18)21-15-24(28(34-17-21)29(30,31)32)26(35-3)16-20-13-14-25(33)23-12-7-6-11-22(20)23/h6-12,15,17,20,25-26H,4-5,13-14,16,33H2,1-3H3/t20-,25-,26-/m0/s1
InChIKeyXOMRAMTXQOSDPF-XZZVZQAVSA-N
MW482.59 g/mol
LogP7.55
Rot. Bonds7

About (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 140570762) has the molecular formula C29H33F3N2O and a molecular weight of 482.59 g/mol. Its IUPAC name is (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID140570762
Molecular FormulaC29H33F3N2O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCc1cccc(CC)c1-c1cnc(C(F)(F)F)c([C@H](C[C@@H]2CC[C@H](N)c3ccccc32)OC)c1
InChIInChI=1S/C29H33F3N2O/c1-4-18-9-8-10-19(5-2)27(18)21-15-24(28(34-17-21)29(30,31)32)26(35-3)16-20-13-14-25(33)23-12-7-6-11-22(20)23/h6-12,15,17,20,25-26H,4-5,13-14,16,33H2,1-3H3/t20-,25-,26-/m0/s1
InChIKeyXOMRAMTXQOSDPF-XZZVZQAVSA-N
XLogP7.55
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 140570762) is (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CCc1cccc(CC)c1-c1cnc(C(F)(F)F)c([C@H](C[C@@H]2CC[C@H](N)c3ccccc32)OC)c1.
What is the InChIKey of (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is XOMRAMTXQOSDPF-XZZVZQAVSA-N. The full InChI is InChI=1S/C29H33F3N2O/c1-4-18-9-8-10-19(5-2)27(18)21-15-24(28(34-17-21)29(30,31)32)26(35-3)16-20-13-14-25(33)23-12-7-6-11-22(20)23/h6-12,15,17,20,25-26H,4-5,13-14,16,33H2,1-3H3/t20-,25-,26-/m0/s1.
What are the key properties of (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 482.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 140570762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).