[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea

C18H22F3N3O2 — CID 177164679

IUPAC[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
SMILESNC(=O)N[C@@H]1C[C@@H]2CCCC[C@H]2N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)13-6-3-4-11(8-13)10-24-15-7-2-1-5-12(15)9-14(16(24)25)23-17(22)26/h3-4,6,8,12,14-15H,1-2,5,7,9-10H2,(H3,22,23,26)/t12-,14+,15+/m0/s1
InChIKeyCBDGHMHROOMBJR-NWANDNLSSA-N
MW369.39 g/mol
LogP3.03
Rot. Bonds3

About [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea

[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea (PubChem CID 177164679) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea.

Molecular Properties

Compound Name[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
PubChem CID177164679
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
SMILESNC(=O)N[C@@H]1C[C@@H]2CCCC[C@H]2N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)13-6-3-4-11(8-13)10-24-15-7-2-1-5-12(15)9-14(16(24)25)23-17(22)26/h3-4,6,8,12,14-15H,1-2,5,7,9-10H2,(H3,22,23,26)/t12-,14+,15+/m0/s1
InChIKeyCBDGHMHROOMBJR-NWANDNLSSA-N
XLogP3.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
CID 56643370
(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 72852920
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
CID 56643391
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26349599
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
9-amino-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983719
N-[2-(aminomethyl)cyclohexyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119610280

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea?
The IUPAC name of [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea (CID 177164679) is [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea.
What is the SMILES notation for [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea?
The canonical SMILES for [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea is NC(=O)N[C@@H]1C[C@@H]2CCCC[C@H]2N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea?
The InChIKey is CBDGHMHROOMBJR-NWANDNLSSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c19-18(20,21)13-6-3-4-11(8-13)10-24-15-7-2-1-5-12(15)9-14(16(24)25)23-17(22)26/h3-4,6,8,12,14-15H,1-2,5,7,9-10H2,(H3,22,23,26)/t12-,14+,15+/m0/s1.
What are the key properties of [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea?
[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea has a molecular weight of 369.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea is sourced from PubChem (CID 177164679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).