1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine

C28H40F3N3 — CID 71027725

IUPAC1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(C[C@H](C)CC[C@@H]2[C@H](C)c3cc(C(F)(F)F)ccc3N[C@H]2C2C=CC=CC2)CC1
InChIInChI=1S/C28H40F3N3/c1-19(18-34-15-13-23(32-3)14-16-34)9-11-24-20(2)25-17-22(28(29,30)31)10-12-26(25)33-27(24)21-7-5-4-6-8-21/h4-7,10,12,17,19-21,23-24,27,32-33H,8-9,11,13-16,18H2,1-3H3/t19-,20+,21?,24-,27+/m1/s1
InChIKeySQPHXWCQBJIZSG-OSDWKGHWSA-N
MW475.64 g/mol
LogP6.45
Rot. Bonds7

About 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine

1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine (PubChem CID 71027725) has the molecular formula C28H40F3N3 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine
PubChem CID71027725
Molecular FormulaC28H40F3N3
Molecular Weight475.64 g/mol
Exact Mass475.32
IUPAC Name1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(C[C@H](C)CC[C@@H]2[C@H](C)c3cc(C(F)(F)F)ccc3N[C@H]2C2C=CC=CC2)CC1
InChIInChI=1S/C28H40F3N3/c1-19(18-34-15-13-23(32-3)14-16-34)9-11-24-20(2)25-17-22(28(29,30)31)10-12-26(25)33-27(24)21-7-5-4-6-8-21/h4-7,10,12,17,19-21,23-24,27,32-33H,8-9,11,13-16,18H2,1-3H3/t19-,20+,21?,24-,27+/m1/s1
InChIKeySQPHXWCQBJIZSG-OSDWKGHWSA-N
XLogP6.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine (CID 71027725) is 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine is CNC1CCN(C[C@H](C)CC[C@@H]2[C@H](C)c3cc(C(F)(F)F)ccc3N[C@H]2C2C=CC=CC2)CC1.
What is the InChIKey of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine?
The InChIKey is SQPHXWCQBJIZSG-OSDWKGHWSA-N. The full InChI is InChI=1S/C28H40F3N3/c1-19(18-34-15-13-23(32-3)14-16-34)9-11-24-20(2)25-17-22(28(29,30)31)10-12-26(25)33-27(24)21-7-5-4-6-8-21/h4-7,10,12,17,19-21,23-24,27,32-33H,8-9,11,13-16,18H2,1-3H3/t19-,20+,21?,24-,27+/m1/s1.
What are the key properties of 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine?
1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine has a molecular weight of 475.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 71027725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).