6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide

C21H27ClF4N4O — CID 163229079

IUPAC6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide
SMILESC1CCCCC1.CC1(F)CN(C(N)=O)C1.Nc1cc(C(F)(F)F)nc2ccc(Cl)cc12
InChIInChI=1S/C10H6ClF3N2.C6H12.C5H9FN2O/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14;1-2-4-6-5-3-1;1-5(6)2-8(3-5)4(7)9/h1-4H,(H2,15,16);1-6H2;2-3H2,1H3,(H2,7,9)
InChIKeySZIBBRQASRZEEF-UHFFFAOYSA-N
MW462.92 g/mol
LogP5.94
Rot. Bonds

About 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide

6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide (PubChem CID 163229079) has the molecular formula C21H27ClF4N4O and a molecular weight of 462.92 g/mol. Its IUPAC name is 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide
PubChem CID163229079
Molecular FormulaC21H27ClF4N4O
Molecular Weight462.92 g/mol
Exact Mass462.18
IUPAC Name6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide
SMILESC1CCCCC1.CC1(F)CN(C(N)=O)C1.Nc1cc(C(F)(F)F)nc2ccc(Cl)cc12
InChIInChI=1S/C10H6ClF3N2.C6H12.C5H9FN2O/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14;1-2-4-6-5-3-1;1-5(6)2-8(3-5)4(7)9/h1-4H,(H2,15,16);1-6H2;2-3H2,1H3,(H2,7,9)
InChIKeySZIBBRQASRZEEF-UHFFFAOYSA-N
XLogP5.94
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide?
The IUPAC name of 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide (CID 163229079) is 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide.
What is the SMILES notation for 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide?
The canonical SMILES for 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide is C1CCCCC1.CC1(F)CN(C(N)=O)C1.Nc1cc(C(F)(F)F)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide?
The InChIKey is SZIBBRQASRZEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2.C6H12.C5H9FN2O/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14;1-2-4-6-5-3-1;1-5(6)2-8(3-5)4(7)9/h1-4H,(H2,15,16);1-6H2;2-3H2,1H3,(H2,7,9).
What are the key properties of 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide?
6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide has a molecular weight of 462.92 g/mol, XLogP of 5.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(trifluoromethyl)quinolin-4-amine;cyclohexane;3-fluoro-3-methylazetidine-1-carboxamide is sourced from PubChem (CID 163229079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).