(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine

C21H18F6N4O — CID 57390101

IUPAC(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
SMILESFC(F)(F)c1cc([C@@H]2OC(c3ncc[nH]3)N3CCCC[C@H]23)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C21H18F6N4O/c22-20(23,24)13-5-3-4-11-12(10-15(21(25,26)27)30-16(11)13)17-14-6-1-2-9-31(14)19(32-17)18-28-7-8-29-18/h3-5,7-8,10,14,17,19H,1-2,6,9H2,(H,28,29)/t14-,17+,19?/m1/s1
InChIKeyPDXCTJLMUKSIRO-DMRSJCKZSA-N
MW456.39 g/mol
LogP5.62
Rot. Bonds2

About (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine

(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine (PubChem CID 57390101) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine.

Molecular Properties

Compound Name(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
PubChem CID57390101
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
SMILESFC(F)(F)c1cc([C@@H]2OC(c3ncc[nH]3)N3CCCC[C@H]23)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C21H18F6N4O/c22-20(23,24)13-5-3-4-11-12(10-15(21(25,26)27)30-16(11)13)17-14-6-1-2-9-31(14)19(32-17)18-28-7-8-29-18/h3-5,7-8,10,14,17,19H,1-2,6,9H2,(H,28,29)/t14-,17+,19?/m1/s1
InChIKeyPDXCTJLMUKSIRO-DMRSJCKZSA-N
XLogP5.62
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The IUPAC name of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine (CID 57390101) is (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine.
What is the SMILES notation for (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The canonical SMILES for (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine is FC(F)(F)c1cc([C@@H]2OC(c3ncc[nH]3)N3CCCC[C@H]23)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The InChIKey is PDXCTJLMUKSIRO-DMRSJCKZSA-N. The full InChI is InChI=1S/C21H18F6N4O/c22-20(23,24)13-5-3-4-11-12(10-15(21(25,26)27)30-16(11)13)17-14-6-1-2-9-31(14)19(32-17)18-28-7-8-29-18/h3-5,7-8,10,14,17,19H,1-2,6,9H2,(H,28,29)/t14-,17+,19?/m1/s1.
What are the key properties of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine has a molecular weight of 456.39 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1H-imidazol-2-yl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine is sourced from PubChem (CID 57390101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).