(3R)-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]pyrrolidin-3-ol

C26H35F3N2O — CID 71193222

IUPAC(3R)-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]pyrrolidin-3-ol
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN1CC[C@@H](O)C1
InChIInChI=1S/C26H35F3N2O/c1-17(15-31-13-12-21(32)16-31)8-10-22-18(2)23-14-20(26(27,28)29)9-11-24(23)30-25(22)19-6-4-3-5-7-19/h3-6,9,11,14,17-19,21-22,25,30,32H,7-8,10,12-13,15-16H2,1-2H3/t17-,18+,19?,21-,22-,25+/m1/s1
InChIKeyPOPNQWVHZLMUPQ-IGCRIXPASA-N
MW448.57 g/mol
LogP5.83
Rot. Bonds6

About (3R)-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]pyrrolidin-3-ol

(3R)-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]pyrrolidin-3-ol (PubChem CID 71193222) has the molecular formula C26H35F3N2O and a molecular weight of 448.57 g/mol. Its IUPAC name is (3R)-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]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-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]pyrrolidin-3-ol
PubChem CID71193222
Molecular FormulaC26H35F3N2O
Molecular Weight448.57 g/mol
Exact Mass448.27
IUPAC Name(3R)-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]pyrrolidin-3-ol
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN1CC[C@@H](O)C1
InChIInChI=1S/C26H35F3N2O/c1-17(15-31-13-12-21(32)16-31)8-10-22-18(2)23-14-20(26(27,28)29)9-11-24(23)30-25(22)19-6-4-3-5-7-19/h3-6,9,11,14,17-19,21-22,25,30,32H,7-8,10,12-13,15-16H2,1-2H3/t17-,18+,19?,21-,22-,25+/m1/s1
InChIKeyPOPNQWVHZLMUPQ-IGCRIXPASA-N
XLogP5.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-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]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]pyrrolidin-3-ol?
The IUPAC name of (3R)-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]pyrrolidin-3-ol (CID 71193222) is (3R)-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]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-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]pyrrolidin-3-ol?
The canonical SMILES for (3R)-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]pyrrolidin-3-ol is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-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]pyrrolidin-3-ol?
The InChIKey is POPNQWVHZLMUPQ-IGCRIXPASA-N. The full InChI is InChI=1S/C26H35F3N2O/c1-17(15-31-13-12-21(32)16-31)8-10-22-18(2)23-14-20(26(27,28)29)9-11-24(23)30-25(22)19-6-4-3-5-7-19/h3-6,9,11,14,17-19,21-22,25,30,32H,7-8,10,12-13,15-16H2,1-2H3/t17-,18+,19?,21-,22-,25+/m1/s1.
What are the key properties of (3R)-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]pyrrolidin-3-ol?
(3R)-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]pyrrolidin-3-ol has a molecular weight of 448.57 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]pyrrolidin-3-ol is sourced from PubChem (CID 71193222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).