4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H23F4N3O — CID 70736430

IUPAC4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(Cc2cc(F)ccc2C(F)(F)F)CC12CCNC(=O)CC2
InChIInChI=1S/C18H23F4N3O/c1-24-8-9-25(12-17(24)5-4-16(26)23-7-6-17)11-13-10-14(19)2-3-15(13)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3,(H,23,26)
InChIKeyUYWBVYRBDKIIRV-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.63
Rot. Bonds2

About 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70736430) has the molecular formula C18H23F4N3O and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70736430
Molecular FormulaC18H23F4N3O
Molecular Weight373.39 g/mol
Exact Mass373.18
IUPAC Name4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(Cc2cc(F)ccc2C(F)(F)F)CC12CCNC(=O)CC2
InChIInChI=1S/C18H23F4N3O/c1-24-8-9-25(12-17(24)5-4-16(26)23-7-6-17)11-13-10-14(19)2-3-15(13)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3,(H,23,26)
InChIKeyUYWBVYRBDKIIRV-UHFFFAOYSA-N
XLogP2.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Related Compounds

(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97146191
4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid
CID 98788809
1-methyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70725851
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
(6R)-1-methyl-4-[(1-propylimidazol-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788792
(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97155412
4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70768110
1-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70765827
(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97122145
(6S)-N-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97147820
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72941260
4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72915228

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70736430) is 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(Cc2cc(F)ccc2C(F)(F)F)CC12CCNC(=O)CC2.
What is the InChIKey of 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is UYWBVYRBDKIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N3O/c1-24-8-9-25(12-17(24)5-4-16(26)23-7-6-17)11-13-10-14(19)2-3-15(13)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3,(H,23,26).
What are the key properties of 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 373.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70736430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).