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

C27H38F3N3 — CID 71049275

IUPAC1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine
SMILESCC1c2cc(C(F)(F)F)ccc2N[C@@H](C2C=CC=CC2)[C@@H]1CC[C@@H](C)CN1CCC(N)CC1
InChIInChI=1S/C27H38F3N3/c1-18(17-33-14-12-22(31)13-15-33)8-10-23-19(2)24-16-21(27(28,29)30)9-11-25(24)32-26(23)20-6-4-3-5-7-20/h3-6,9,11,16,18-20,22-23,26,32H,7-8,10,12-15,17,31H2,1-2H3/t18-,19?,20?,23-,26+/m1/s1
InChIKeyJBUZJEOQQYUOAM-SUUGRMLFSA-N
MW461.62 g/mol
LogP6.19
Rot. Bonds6

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

1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine (PubChem CID 71049275) has the molecular formula C27H38F3N3 and a molecular weight of 461.62 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine
PubChem CID71049275
Molecular FormulaC27H38F3N3
Molecular Weight461.62 g/mol
Exact Mass461.30
IUPAC Name1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine
SMILESCC1c2cc(C(F)(F)F)ccc2N[C@@H](C2C=CC=CC2)[C@@H]1CC[C@@H](C)CN1CCC(N)CC1
InChIInChI=1S/C27H38F3N3/c1-18(17-33-14-12-22(31)13-15-33)8-10-23-19(2)24-16-21(27(28,29)30)9-11-25(24)32-26(23)20-6-4-3-5-7-20/h3-6,9,11,16,18-20,22-23,26,32H,7-8,10,12-15,17,31H2,1-2H3/t18-,19?,20?,23-,26+/m1/s1
InChIKeyJBUZJEOQQYUOAM-SUUGRMLFSA-N
XLogP6.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine?
The IUPAC name of 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine (CID 71049275) is 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine?
The canonical SMILES for 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine is CC1c2cc(C(F)(F)F)ccc2N[C@@H](C2C=CC=CC2)[C@@H]1CC[C@@H](C)CN1CCC(N)CC1.
What is the InChIKey of 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine?
The InChIKey is JBUZJEOQQYUOAM-SUUGRMLFSA-N. The full InChI is InChI=1S/C27H38F3N3/c1-18(17-33-14-12-22(31)13-15-33)8-10-23-19(2)24-16-21(27(28,29)30)9-11-25(24)32-26(23)20-6-4-3-5-7-20/h3-6,9,11,16,18-20,22-23,26,32H,7-8,10,12-15,17,31H2,1-2H3/t18-,19?,20?,23-,26+/m1/s1.
What are the key properties of 1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine?
1-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine has a molecular weight of 461.62 g/mol, XLogP of 6.19, 6 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)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperidin-4-amine is sourced from PubChem (CID 71049275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).