5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C22H22ClF4N3O2 — CID 118904782

IUPAC5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESNC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H22ClF4N3O2/c23-13-1-4-17(15(11-13)22(25,26)27)30-9-7-21(28,8-10-30)12-32-18-5-3-16(24)20-14(18)2-6-19(31)29-20/h1,3-5,11H,2,6-10,12,28H2,(H,29,31)
InChIKeyIVHDHHCQJSNMKA-UHFFFAOYSA-N
MW471.88 g/mol
LogP4.76
Rot. Bonds4

About 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904782) has the molecular formula C22H22ClF4N3O2 and a molecular weight of 471.88 g/mol. Its IUPAC name is 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904782
Molecular FormulaC22H22ClF4N3O2
Molecular Weight471.88 g/mol
Exact Mass471.13
IUPAC Name5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESNC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H22ClF4N3O2/c23-13-1-4-17(15(11-13)22(25,26)27)30-9-7-21(28,8-10-30)12-32-18-5-3-16(24)20-14(18)2-6-19(31)29-20/h1,3-5,11H,2,6-10,12,28H2,(H,29,31)
InChIKeyIVHDHHCQJSNMKA-UHFFFAOYSA-N
XLogP4.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118904782) is 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is NC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IVHDHHCQJSNMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N3O2/c23-13-1-4-17(15(11-13)22(25,26)27)30-9-7-21(28,8-10-30)12-32-18-5-3-16(24)20-14(18)2-6-19(31)29-20/h1,3-5,11H,2,6-10,12,28H2,(H,29,31).
What are the key properties of 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 471.88 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).