N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide

C21H24F4N6O3 — CID 154933216

IUPACN-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide
SMILESCC(=O)NCC1Cn2nc3c(c2C(=O)N(C)O1)CN(CNc1ccc(F)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C21H24F4N6O3/c1-12(32)26-8-14-9-31-19(20(33)29(2)34-14)15-10-30(6-5-18(15)28-31)11-27-13-3-4-17(22)16(7-13)21(23,24)25/h3-4,7,14,27H,5-6,8-11H2,1-2H3,(H,26,32)
InChIKeyQGXBNGYEYAHPDG-UHFFFAOYSA-N
MW484.45 g/mol
LogP1.99
Rot. Bonds5

About N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide

N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide (PubChem CID 154933216) has the molecular formula C21H24F4N6O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide
PubChem CID154933216
Molecular FormulaC21H24F4N6O3
Molecular Weight484.45 g/mol
Exact Mass484.18
IUPAC NameN-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide
SMILESCC(=O)NCC1Cn2nc3c(c2C(=O)N(C)O1)CN(CNc1ccc(F)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C21H24F4N6O3/c1-12(32)26-8-14-9-31-19(20(33)29(2)34-14)15-10-30(6-5-18(15)28-31)11-27-13-3-4-17(22)16(7-13)21(23,24)25/h3-4,7,14,27H,5-6,8-11H2,1-2H3,(H,26,32)
InChIKeyQGXBNGYEYAHPDG-UHFFFAOYSA-N
XLogP1.99
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide with MolForge

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Related Compounds

11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 154933206
(5R,11S)-11-(acetamidomethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434777
(11R)-11-[(2,2-difluoroethylamino)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434667
11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434740
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434739
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434830
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(methanesulfonamidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657471
N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434634
N-(3-chloro-4-fluorophenyl)-11-[(ethylsulfinylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434661
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-[(2-oxopyrrolidin-1-yl)methyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434801
(11R)-11-[(2,2-difluoroethylamino)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435152
11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 156516472

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide?
The IUPAC name of N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide (CID 154933216) is N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide is CC(=O)NCC1Cn2nc3c(c2C(=O)N(C)O1)CN(CNc1ccc(F)c(C(F)(F)F)c1)CC3.
What is the InChIKey of N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide?
The InChIKey is QGXBNGYEYAHPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N6O3/c1-12(32)26-8-14-9-31-19(20(33)29(2)34-14)15-10-30(6-5-18(15)28-31)11-27-13-3-4-17(22)16(7-13)21(23,24)25/h3-4,7,14,27H,5-6,8-11H2,1-2H3,(H,26,32).
What are the key properties of N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide?
N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide has a molecular weight of 484.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide is sourced from PubChem (CID 154933216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).