3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C22H15F3N2O3 — CID 67615567

IUPAC3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESO=c1c(CO)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc12
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-8-5-13(6-9-15)18-10-7-14(11-26-18)20-17(12-28)21(29)16-3-1-2-4-19(16)27-20/h1-11,28H,12H2,(H,27,29)
InChIKeyMECGORHHZBBTMN-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.65
Rot. Bonds4

About 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 67615567) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID67615567
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESO=c1c(CO)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc12
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-8-5-13(6-9-15)18-10-7-14(11-26-18)20-17(12-28)21(29)16-3-1-2-4-19(16)27-20/h1-11,28H,12H2,(H,27,29)
InChIKeyMECGORHHZBBTMN-UHFFFAOYSA-N
XLogP4.65
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 67615567) is 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is O=c1c(CO)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc12.
What is the InChIKey of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is MECGORHHZBBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-8-5-13(6-9-15)18-10-7-14(11-26-18)20-17(12-28)21(29)16-3-1-2-4-19(16)27-20/h1-11,28H,12H2,(H,27,29).
What are the key properties of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 67615567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).