(3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C27H17ClF3N3O — CID 157079310

IUPAC(3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1cnc2c(Cl)cccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C27H17ClF3N3O/c28-22-7-1-4-18-12-19(15-34-25(18)22)20(26-21(27(29,30)31)6-3-11-33-26)14-24(35)17-9-8-16-5-2-10-32-23(16)13-17/h1-13,15,20H,14H2/t20-/m0/s1
InChIKeyADIMQOMEGCAHFD-FQEVSTJZSA-N
MW491.90 g/mol
LogP7.26
Rot. Bonds5

About (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 157079310) has the molecular formula C27H17ClF3N3O and a molecular weight of 491.90 g/mol. Its IUPAC name is (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID157079310
Molecular FormulaC27H17ClF3N3O
Molecular Weight491.90 g/mol
Exact Mass491.10
IUPAC Name(3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1cnc2c(Cl)cccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C27H17ClF3N3O/c28-22-7-1-4-18-12-19(15-34-25(18)22)20(26-21(27(29,30)31)6-3-11-33-26)14-24(35)17-9-8-16-5-2-10-32-23(16)13-17/h1-13,15,20H,14H2/t20-/m0/s1
InChIKeyADIMQOMEGCAHFD-FQEVSTJZSA-N
XLogP7.26
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 157079310) is (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1cnc2c(Cl)cccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1.
What is the InChIKey of (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is ADIMQOMEGCAHFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H17ClF3N3O/c28-22-7-1-4-18-12-19(15-34-25(18)22)20(26-21(27(29,30)31)6-3-11-33-26)14-24(35)17-9-8-16-5-2-10-32-23(16)13-17/h1-13,15,20H,14H2/t20-/m0/s1.
What are the key properties of (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 491.90 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(8-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 157079310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).