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

C21H22F6N4O2 — CID 155341448

IUPAC(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(F)(F)CC[C@H](CO)C3
InChIInChI=1S/C21H22F6N4O2/c1-11-6-17-14(18-20(23,24)5-4-12(10-32)8-31(18)29-17)9-30(11)19(33)28-13-2-3-16(22)15(7-13)21(25,26)27/h2-3,7,11-12,32H,4-6,8-10H2,1H3,(H,28,33)/t11-,12+/m1/s1
InChIKeyRHJQKTANWIETKR-NEPJUHHUSA-N
MW476.42 g/mol
LogP4.51
Rot. Bonds2

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

(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341448) has the molecular formula C21H22F6N4O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341448
Molecular FormulaC21H22F6N4O2
Molecular Weight476.42 g/mol
Exact Mass476.16
IUPAC Name(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(F)(F)CC[C@H](CO)C3
InChIInChI=1S/C21H22F6N4O2/c1-11-6-17-14(18-20(23,24)5-4-12(10-32)8-31(18)29-17)9-30(11)19(33)28-13-2-3-16(22)15(7-13)21(25,26)27/h2-3,7,11-12,32H,4-6,8-10H2,1H3,(H,28,33)/t11-,12+/m1/s1
InChIKeyRHJQKTANWIETKR-NEPJUHHUSA-N
XLogP4.51
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,11S)-N-[2-(difluoromethyl)-3-fluoropyridin-4-yl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341249
(5R,11R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-(1-hydroxy-1-methyl-ethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341251
N-(3-cyano-4-fluoro-phenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341285
(5R,11S)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341316
(5R,11R)-N-(2-bromo-3-fluoro-4-pyridyl)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341319
N-(3-cyano-4-fluoro-phenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341343
(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridyl]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341352
(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341361
(5R,12R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341371
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341398
(5R,12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341419

Frequently Asked Questions

What is the IUPAC name of (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341448) is (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(F)(F)CC[C@H](CO)C3.
What is the InChIKey of (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is RHJQKTANWIETKR-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H22F6N4O2/c1-11-6-17-14(18-20(23,24)5-4-12(10-32)8-31(18)29-17)9-30(11)19(33)28-13-2-3-16(22)15(7-13)21(25,26)27/h2-3,7,11-12,32H,4-6,8-10H2,1H3,(H,28,33)/t11-,12+/m1/s1.
What are the key properties of (5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 476.42 g/mol, XLogP of 4.51, 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-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).