(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C25H30F3N3 — CID 71027727

IUPAC(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)Cn1ccnc1
InChIInChI=1S/C25H30F3N3/c1-17(15-31-13-12-29-16-31)8-10-21-18(2)22-14-20(25(26,27)28)9-11-23(22)30-24(21)19-6-4-3-5-7-19/h3-6,9,11-14,16-19,21,24,30H,7-8,10,15H2,1-2H3/t17-,18+,19?,21-,24+/m1/s1
InChIKeyQJPZNAACOIVXFZ-ITNYCCBFSA-N
MW429.53 g/mol
LogP6.66
Rot. Bonds6

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

(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 71027727) has the molecular formula C25H30F3N3 and a molecular weight of 429.53 g/mol. Its IUPAC name is (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID71027727
Molecular FormulaC25H30F3N3
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)Cn1ccnc1
InChIInChI=1S/C25H30F3N3/c1-17(15-31-13-12-29-16-31)8-10-21-18(2)22-14-20(25(26,27)28)9-11-23(22)30-24(21)19-6-4-3-5-7-19/h3-6,9,11-14,16-19,21,24,30H,7-8,10,15H2,1-2H3/t17-,18+,19?,21-,24+/m1/s1
InChIKeyQJPZNAACOIVXFZ-ITNYCCBFSA-N
XLogP6.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 71027727) is (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)Cn1ccnc1.
What is the InChIKey of (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is QJPZNAACOIVXFZ-ITNYCCBFSA-N. The full InChI is InChI=1S/C25H30F3N3/c1-17(15-31-13-12-29-16-31)8-10-21-18(2)22-14-20(25(26,27)28)9-11-23(22)30-24(21)19-6-4-3-5-7-19/h3-6,9,11-14,16-19,21,24,30H,7-8,10,15H2,1-2H3/t17-,18+,19?,21-,24+/m1/s1.
What are the key properties of (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 429.53 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).