(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

C18H22F3N3O3 — CID 72854907

IUPAC(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESCCOc1ccc(NC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)cc1C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c1-2-27-15-7-6-12(8-14(15)18(19,20)21)23-17(26)24-9-11-4-3-5-13(10-24)22-16(11)25/h6-8,11,13H,2-5,9-10H2,1H3,(H,22,25)(H,23,26)/t11-,13+/m1/s1
InChIKeyAWAJRSYDXKKRBL-YPMHNXCESA-N
MW385.39 g/mol
LogP3.24
Rot. Bonds3

About (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (PubChem CID 72854907) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
PubChem CID72854907
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESCCOc1ccc(NC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)cc1C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c1-2-27-15-7-6-12(8-14(15)18(19,20)21)23-17(26)24-9-11-4-3-5-13(10-24)22-16(11)25/h6-8,11,13H,2-5,9-10H2,1H3,(H,22,25)(H,23,26)/t11-,13+/m1/s1
InChIKeyAWAJRSYDXKKRBL-YPMHNXCESA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methoxypiperidine-1-carboxamide
CID 97270143
(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 133124499
(1S,5R)-N-[3-(2-methylprop-2-enoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 74239213
(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
CID 155911832
1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione
CID 133266744
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
(3S)-N-(3-ethoxy-4-methoxyphenyl)-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 97212513
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378263
(3R)-N-(4-ethoxy-3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95622514
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100745829
N-(4-ethoxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 118011626

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The IUPAC name of (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (CID 72854907) is (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is CCOc1ccc(NC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)cc1C(F)(F)F.
What is the InChIKey of (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The InChIKey is AWAJRSYDXKKRBL-YPMHNXCESA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-2-27-15-7-6-12(8-14(15)18(19,20)21)23-17(26)24-9-11-4-3-5-13(10-24)22-16(11)25/h6-8,11,13H,2-5,9-10H2,1H3,(H,22,25)(H,23,26)/t11-,13+/m1/s1.
What are the key properties of (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is sourced from PubChem (CID 72854907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).