(S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C28H22ClF3N4O4S — CID 126456402

IUPAC(S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc([C@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1
InChIKeyGBSZBTDJEFDZLG-MHZLTWQESA-N
MW603.02 g/mol
LogP5.40
Rot. Bonds6

About (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

(S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 126456402) has the molecular formula C28H22ClF3N4O4S and a molecular weight of 603.02 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID126456402
Molecular FormulaC28H22ClF3N4O4S
Molecular Weight603.02 g/mol
Exact Mass602.10
IUPAC Name(S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc([C@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1
InChIKeyGBSZBTDJEFDZLG-MHZLTWQESA-N
XLogP5.40
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 126456402) is (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc([C@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is GBSZBTDJEFDZLG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 603.02 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 126456402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).