4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

C27H34F3N3O2 — CID 54667223

IUPAC4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1
InChIInChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)25-23-17-32(16-13-27(28,29)30)14-3-4-15-33(23)24(25)18-34/h5-12,23-25,34H,3-4,13-18H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyZMAZWNHIUCVENS-ISJGIBHGSA-N
MW489.58 g/mol
LogP4.23
Rot. Bonds6

About 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54667223) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54667223
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1
InChIInChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)25-23-17-32(16-13-27(28,29)30)14-3-4-15-33(23)24(25)18-34/h5-12,23-25,34H,3-4,13-18H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyZMAZWNHIUCVENS-ISJGIBHGSA-N
XLogP4.23
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667224
4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667227
3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54668988
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666739
4-[4-[(8S,9R,10S)-6-(cyclopropanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667212
4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669424
[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669419
[(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669412
[(8R,9R,10R)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666898
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206
2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54667776

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (CID 54667223) is 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1.
What is the InChIKey of 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is ZMAZWNHIUCVENS-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)25-23-17-32(16-13-27(28,29)30)14-3-4-15-33(23)24(25)18-34/h5-12,23-25,34H,3-4,13-18H2,1-2H3/t23-,24+,25+/m0/s1.
What are the key properties of 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 489.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54667223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).