(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol

C24H23F3N2O2 — CID 91826256

IUPAC(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CCCN3Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)19-9-6-16(7-10-19)14-29-12-2-3-18-13-17(8-11-22(18)29)20-4-1-5-21(28-20)23(31)15-30/h1,4-11,13,23,30-31H,2-3,12,14-15H2/t23-/m1/s1
InChIKeyBGRZHUXTVWBAQC-HSZRJFAPSA-N
MW428.45 g/mol
LogP4.75
Rot. Bonds5

About (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 91826256) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID91826256
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CCCN3Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)19-9-6-16(7-10-19)14-29-12-2-3-18-13-17(8-11-22(18)29)20-4-1-5-21(28-20)23(31)15-30/h1,4-11,13,23,30-31H,2-3,12,14-15H2/t23-/m1/s1
InChIKeyBGRZHUXTVWBAQC-HSZRJFAPSA-N
XLogP4.75
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol (CID 91826256) is (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc3c(c2)CCCN3Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is BGRZHUXTVWBAQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c25-24(26,27)19-9-6-16(7-10-19)14-29-12-2-3-18-13-17(8-11-22(18)29)20-4-1-5-21(28-20)23(31)15-30/h1,4-11,13,23,30-31H,2-3,12,14-15H2/t23-/m1/s1.
What are the key properties of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 428.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 91826256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).