5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one

C16H15ClF3N3O2 — CID 10937622

IUPAC5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one
SMILESCc1nc2cccc(Cl)c2c(N)c1CNC1(C(F)(F)F)CCC(=O)O1
InChIInChI=1S/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)
InChIKeyDPOLCLTVYZSWIA-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.46
Rot. Bonds3

About 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one

5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one (PubChem CID 10937622) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one
PubChem CID10937622
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one
SMILESCc1nc2cccc(Cl)c2c(N)c1CNC1(C(F)(F)F)CCC(=O)O1
InChIInChI=1S/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)
InChIKeyDPOLCLTVYZSWIA-UHFFFAOYSA-N
XLogP3.46
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one (CID 10937622) is 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one is Cc1nc2cccc(Cl)c2c(N)c1CNC1(C(F)(F)F)CCC(=O)O1.
What is the InChIKey of 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is DPOLCLTVYZSWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23).
What are the key properties of 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one?
5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 373.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-5-chloro-2-methylquinolin-3-yl)methylamino]-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 10937622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).