(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane

C22H29F3N4O2 — CID 167650567

IUPAC(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
SMILESC.Cc1cc(NC(=O)N2Cc3c(nn4c3C(F)(F)CC[C@H](CO)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C21H25F3N4O2.CH4/c1-12-7-15(3-4-17(12)22)25-20(30)27-10-16-18(8-13(27)2)26-28-9-14(11-29)5-6-21(23,24)19(16)28;/h3-4,7,13-14,29H,5-6,8-11H2,1-2H3,(H,25,30);1H4/t13-,14+;/m1./s1
InChIKeyQNBDUQGJAOCXPL-DFQHDRSWSA-N
MW438.49 g/mol
LogP4.44
Rot. Bonds2

About (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane

(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane (PubChem CID 167650567) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane.

Molecular Properties

Compound Name(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
PubChem CID167650567
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
SMILESC.Cc1cc(NC(=O)N2Cc3c(nn4c3C(F)(F)CC[C@H](CO)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C21H25F3N4O2.CH4/c1-12-7-15(3-4-17(12)22)25-20(30)27-10-16-18(8-13(27)2)26-28-9-14(11-29)5-6-21(23,24)19(16)28;/h3-4,7,13-14,29H,5-6,8-11H2,1-2H3,(H,25,30);1H4/t13-,14+;/m1./s1
InChIKeyQNBDUQGJAOCXPL-DFQHDRSWSA-N
XLogP4.44
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane with MolForge

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Related Compounds

(5R,11R)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650569
(3,4-dichlorophenyl)-[(5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
CID 165381886
(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828883
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501
(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 162716779
[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341315
(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625464
methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 162716767
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
(5R,11S)-N-(4-fluoro-3-methylphenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161070757
(5R,11S)-N-(3-chloro-4-fluorophenyl)-13-(2,2-difluoroethyl)-11-(hydroxymethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670734
(5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175206477

Frequently Asked Questions

What is the IUPAC name of (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
The IUPAC name of (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane (CID 167650567) is (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane.
What is the SMILES notation for (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
The canonical SMILES for (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane is C.Cc1cc(NC(=O)N2Cc3c(nn4c3C(F)(F)CC[C@H](CO)C4)C[C@H]2C)ccc1F.
What is the InChIKey of (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
The InChIKey is QNBDUQGJAOCXPL-DFQHDRSWSA-N. The full InChI is InChI=1S/C21H25F3N4O2.CH4/c1-12-7-15(3-4-17(12)22)25-20(30)27-10-16-18(8-13(27)2)26-28-9-14(11-29)5-6-21(23,24)19(16)28;/h3-4,7,13-14,29H,5-6,8-11H2,1-2H3,(H,25,30);1H4/t13-,14+;/m1./s1.
What are the key properties of (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane has a molecular weight of 438.49 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane is sourced from PubChem (CID 167650567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).