(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-(trifluoromethyl)phenyl]prop-2-enamide

C28H31F3N2O3 — CID 70220132

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-(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(CCN3C)C1
InChIInChI=1S/C28H31F3N2O3/c1-32-13-12-26-17-21(10-11-27(26,36)24(32)15-19-7-8-22(34)16-23(19)26)33(2)25(35)9-6-18-4-3-5-20(14-18)28(29,30)31/h3-9,14,16,21,24,34,36H,10-13,15,17H2,1-2H3/b9-6+/t21?,24-,26-,27-/m1/s1
InChIKeyQLEXTDBMSFURKU-GCVPEABYSA-N
MW500.56 g/mol
LogP4.36
Rot. Bonds3

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70220132) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 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-(trifluoromethyl)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-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70220132
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
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-(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(CCN3C)C1
InChIInChI=1S/C28H31F3N2O3/c1-32-13-12-26-17-21(10-11-27(26,36)24(32)15-19-7-8-22(34)16-23(19)26)33(2)25(35)9-6-18-4-3-5-20(14-18)28(29,30)31/h3-9,14,16,21,24,34,36H,10-13,15,17H2,1-2H3/b9-6+/t21?,24-,26-,27-/m1/s1
InChIKeyQLEXTDBMSFURKU-GCVPEABYSA-N
XLogP4.36
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.36
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-methyl-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-methyl-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-methyl-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 70220132) 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-(trifluoromethyl)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-(trifluoromethyl)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-(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(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-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QLEXTDBMSFURKU-GCVPEABYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-32-13-12-26-17-21(10-11-27(26,36)24(32)15-19-7-8-22(34)16-23(19)26)33(2)25(35)9-6-18-4-3-5-20(14-18)28(29,30)31/h3-9,14,16,21,24,34,36H,10-13,15,17H2,1-2H3/b9-6+/t21?,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-(trifluoromethyl)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-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 500.56 g/mol, XLogP of 4.36, 3 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-methyl-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 70220132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).