(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

C28H31F3N2O4 — CID 70217924

IUPAC(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)C1
InChIInChI=1S/C28H31F3N2O4/c1-32-13-12-26-17-20(10-11-27(26,36)24(32)15-19-7-8-21(34)16-23(19)26)33(2)25(35)9-6-18-4-3-5-22(14-18)37-28(29,30)31/h3-9,14,16,20,24,34,36H,10-13,15,17H2,1-2H3/b9-6+/t20?,24-,26-,27-/m1/s1
InChIKeyZOIGFCHLJFKYAL-XHFKZDGWSA-N
MW516.56 g/mol
LogP4.24
Rot. Bonds4

About (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 70217924) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID70217924
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)C1
InChIInChI=1S/C28H31F3N2O4/c1-32-13-12-26-17-20(10-11-27(26,36)24(32)15-19-7-8-21(34)16-23(19)26)33(2)25(35)9-6-18-4-3-5-22(14-18)37-28(29,30)31/h3-9,14,16,20,24,34,36H,10-13,15,17H2,1-2H3/b9-6+/t20?,24-,26-,27-/m1/s1
InChIKeyZOIGFCHLJFKYAL-XHFKZDGWSA-N
XLogP4.24
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 70217924) is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)C1.
What is the InChIKey of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is ZOIGFCHLJFKYAL-XHFKZDGWSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-32-13-12-26-17-20(10-11-27(26,36)24(32)15-19-7-8-21(34)16-23(19)26)33(2)25(35)9-6-18-4-3-5-22(14-18)37-28(29,30)31/h3-9,14,16,20,24,34,36H,10-13,15,17H2,1-2H3/b9-6+/t20?,24-,26-,27-/m1/s1.
What are the key properties of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 516.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 70217924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).