N-[(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,1-dimethylpiperidin-4-amine

C29H42F3N3 — CID 71027658

IUPACN-[(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,1-dimethylpiperidin-4-amine
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN(C)C1CCN(C)CC1
InChIInChI=1S/C29H42F3N3/c1-20(19-35(4)24-14-16-34(3)17-15-24)10-12-25-21(2)26-18-23(29(30,31)32)11-13-27(26)33-28(25)22-8-6-5-7-9-22/h5-8,11,13,18,20-22,24-25,28,33H,9-10,12,14-17,19H2,1-4H3/t20-,21+,22?,25-,28+/m1/s1
InChIKeyMWBKNUWDEOBCTD-INUFZGCOSA-N
MW489.67 g/mol
LogP6.79
Rot. Bonds7

About N-[(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,1-dimethylpiperidin-4-amine

N-[(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,1-dimethylpiperidin-4-amine (PubChem CID 71027658) has the molecular formula C29H42F3N3 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[(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,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(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,1-dimethylpiperidin-4-amine
PubChem CID71027658
Molecular FormulaC29H42F3N3
Molecular Weight489.67 g/mol
Exact Mass489.33
IUPAC NameN-[(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,1-dimethylpiperidin-4-amine
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN(C)C1CCN(C)CC1
InChIInChI=1S/C29H42F3N3/c1-20(19-35(4)24-14-16-34(3)17-15-24)10-12-25-21(2)26-18-23(29(30,31)32)11-13-27(26)33-28(25)22-8-6-5-7-9-22/h5-8,11,13,18,20-22,24-25,28,33H,9-10,12,14-17,19H2,1-4H3/t20-,21+,22?,25-,28+/m1/s1
InChIKeyMWBKNUWDEOBCTD-INUFZGCOSA-N
XLogP6.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(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,1-dimethylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(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,1-dimethylpiperidin-4-amine?
The IUPAC name of N-[(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,1-dimethylpiperidin-4-amine (CID 71027658) is N-[(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,1-dimethylpiperidin-4-amine.
What is the SMILES notation for N-[(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,1-dimethylpiperidin-4-amine?
The canonical SMILES for N-[(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,1-dimethylpiperidin-4-amine is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN(C)C1CCN(C)CC1.
What is the InChIKey of N-[(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,1-dimethylpiperidin-4-amine?
The InChIKey is MWBKNUWDEOBCTD-INUFZGCOSA-N. The full InChI is InChI=1S/C29H42F3N3/c1-20(19-35(4)24-14-16-34(3)17-15-24)10-12-25-21(2)26-18-23(29(30,31)32)11-13-27(26)33-28(25)22-8-6-5-7-9-22/h5-8,11,13,18,20-22,24-25,28,33H,9-10,12,14-17,19H2,1-4H3/t20-,21+,22?,25-,28+/m1/s1.
What are the key properties of N-[(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,1-dimethylpiperidin-4-amine?
N-[(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,1-dimethylpiperidin-4-amine has a molecular weight of 489.67 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 71027658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).