(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

C22H24F4N6O4 — CID 145434777

IUPAC(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
SMILESCC(=O)NC[C@H]1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@H](C)C3
InChIInChI=1S/C22H24F4N6O4/c1-11-6-18-15(19-20(34)30(3)36-14(8-27-12(2)33)9-32(19)29-18)10-31(11)21(35)28-13-4-5-17(23)16(7-13)22(24,25)26/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,27,33)(H,28,35)/t11-,14+/m1/s1
InChIKeySDBPBXWQOCEIGB-RISCZKNCSA-N
MW512.46 g/mol
LogP2.54
Rot. Bonds3

About (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

(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 (PubChem CID 145434777) has the molecular formula C22H24F4N6O4 and a molecular weight of 512.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145434777
Molecular FormulaC22H24F4N6O4
Molecular Weight512.46 g/mol
Exact Mass512.18
IUPAC Name(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
SMILESCC(=O)NC[C@H]1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@H](C)C3
InChIInChI=1S/C22H24F4N6O4/c1-11-6-18-15(19-20(34)30(3)36-14(8-27-12(2)33)9-32(19)29-18)10-31(11)21(35)28-13-4-5-17(23)16(7-13)22(24,25)26/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,27,33)(H,28,35)/t11-,14+/m1/s1
InChIKeySDBPBXWQOCEIGB-RISCZKNCSA-N
XLogP2.54
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(5R,11R)-N-(3-chloro-4-fluorophenyl)-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 145434725
N-(3-cyano-4-fluorophenyl)-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 145434669
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
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502
(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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(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 145435109
(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161445317
(5R,11R)-N-(3-bromo-2,4-difluorophenyl)-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 146657476
N-(5-chloro-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NC[C@H]1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@H](C)C3.
What is the InChIKey of (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?
The InChIKey is SDBPBXWQOCEIGB-RISCZKNCSA-N. The full InChI is InChI=1S/C22H24F4N6O4/c1-11-6-18-15(19-20(34)30(3)36-14(8-27-12(2)33)9-32(19)29-18)10-31(11)21(35)28-13-4-5-17(23)16(7-13)22(24,25)26/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,27,33)(H,28,35)/t11-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145434777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).