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]-3-(methylamino)propanamide

C26H36F3N3O — CID 71193654

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]-3-(methylamino)propanamide
SMILESCNCCC(=O)NC[C@H](C)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1
InChIInChI=1S/C26H36F3N3O/c1-17(16-31-24(33)13-14-30-3)9-11-21-18(2)22-15-20(26(27,28)29)10-12-23(22)32-25(21)19-7-5-4-6-8-19/h4-7,10,12,15,17-19,21,25,30,32H,8-9,11,13-14,16H2,1-3H3,(H,31,33)/t17-,18+,19?,21-,25+/m1/s1
InChIKeySZKDBBJBQPISMU-QZYNHPEISA-N
MW463.59 g/mol
LogP5.49
Rot. Bonds9

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]-3-(methylamino)propanamide

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]-3-(methylamino)propanamide (PubChem CID 71193654) has the molecular formula C26H36F3N3O and a molecular weight of 463.59 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]-3-(methylamino)propanamide.

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]-3-(methylamino)propanamide
PubChem CID71193654
Molecular FormulaC26H36F3N3O
Molecular Weight463.59 g/mol
Exact Mass463.28
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]-3-(methylamino)propanamide
SMILESCNCCC(=O)NC[C@H](C)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1
InChIInChI=1S/C26H36F3N3O/c1-17(16-31-24(33)13-14-30-3)9-11-21-18(2)22-15-20(26(27,28)29)10-12-23(22)32-25(21)19-7-5-4-6-8-19/h4-7,10,12,15,17-19,21,25,30,32H,8-9,11,13-14,16H2,1-3H3,(H,31,33)/t17-,18+,19?,21-,25+/m1/s1
InChIKeySZKDBBJBQPISMU-QZYNHPEISA-N
XLogP5.49
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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]-3-(methylamino)propanamide?
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]-3-(methylamino)propanamide (CID 71193654) 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]-3-(methylamino)propanamide.
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]-3-(methylamino)propanamide?
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]-3-(methylamino)propanamide is CNCCC(=O)NC[C@H](C)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=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]-3-(methylamino)propanamide?
The InChIKey is SZKDBBJBQPISMU-QZYNHPEISA-N. The full InChI is InChI=1S/C26H36F3N3O/c1-17(16-31-24(33)13-14-30-3)9-11-21-18(2)22-15-20(26(27,28)29)10-12-23(22)32-25(21)19-7-5-4-6-8-19/h4-7,10,12,15,17-19,21,25,30,32H,8-9,11,13-14,16H2,1-3H3,(H,31,33)/t17-,18+,19?,21-,25+/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]-3-(methylamino)propanamide?
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]-3-(methylamino)propanamide has a molecular weight of 463.59 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 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]-3-(methylamino)propanamide is sourced from PubChem (CID 71193654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).