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

C35H37F3N2O3 — CID 70221113

IUPAC(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CCc2ccccc2)C1
InChIInChI=1S/C35H37F3N2O3/c1-39(32(42)13-10-25-8-5-9-27(20-25)35(36,37)38)28-14-16-34(43)31-21-26-11-12-29(41)22-30(26)33(34,23-28)17-19-40(31)18-15-24-6-3-2-4-7-24/h2-13,20,22,28,31,41,43H,14-19,21,23H2,1H3/b13-10+/t28?,31-,33-,34-/m1/s1
InChIKeyPPFNOVBSORUQQP-SANRPBQASA-N
MW590.69 g/mol
LogP5.98
Rot. Bonds6

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

(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70221113) has the molecular formula C35H37F3N2O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70221113
Molecular FormulaC35H37F3N2O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CCc2ccccc2)C1
InChIInChI=1S/C35H37F3N2O3/c1-39(32(42)13-10-25-8-5-9-27(20-25)35(36,37)38)28-14-16-34(43)31-21-26-11-12-29(41)22-30(26)33(34,23-28)17-19-40(31)18-15-24-6-3-2-4-7-24/h2-13,20,22,28,31,41,43H,14-19,21,23H2,1H3/b13-10+/t28?,31-,33-,34-/m1/s1
InChIKeyPPFNOVBSORUQQP-SANRPBQASA-N
XLogP5.98
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)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-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70221113) is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CCc2ccccc2)C1.
What is the InChIKey of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PPFNOVBSORUQQP-SANRPBQASA-N. The full InChI is InChI=1S/C35H37F3N2O3/c1-39(32(42)13-10-25-8-5-9-27(20-25)35(36,37)38)28-14-16-34(43)31-21-26-11-12-29(41)22-30(26)33(34,23-28)17-19-40(31)18-15-24-6-3-2-4-7-24/h2-13,20,22,28,31,41,43H,14-19,21,23H2,1H3/b13-10+/t28?,31-,33-,34-/m1/s1.
What are the key properties of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 590.69 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70221113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).