(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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

C30H33F3N2O3 — CID 70217701

IUPAC(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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
SMILESC=CCN1CC[C@]23CC(N(C)C(=O)/C=C/c4cccc(C(F)(F)F)c4)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C30H33F3N2O3/c1-3-14-35-15-13-28-19-23(11-12-29(28,38)26(35)17-21-8-9-24(36)18-25(21)28)34(2)27(37)10-7-20-5-4-6-22(16-20)30(31,32)33/h3-10,16,18,23,26,36,38H,1,11-15,17,19H2,2H3/b10-7+/t23?,26-,28-,29-/m1/s1
InChIKeyRCRGLKJJOXKYDN-XZSUZEHCSA-N
MW526.60 g/mol
LogP4.92
Rot. Bonds5

About (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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-prop-2-enyl-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 70217701) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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-prop-2-enyl-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 CID70217701
Molecular FormulaC30H33F3N2O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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
SMILESC=CCN1CC[C@]23CC(N(C)C(=O)/C=C/c4cccc(C(F)(F)F)c4)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C30H33F3N2O3/c1-3-14-35-15-13-28-19-23(11-12-29(28,38)26(35)17-21-8-9-24(36)18-25(21)28)34(2)27(37)10-7-20-5-4-6-22(16-20)30(31,32)33/h3-10,16,18,23,26,36,38H,1,11-15,17,19H2,2H3/b10-7+/t23?,26-,28-,29-/m1/s1
InChIKeyRCRGLKJJOXKYDN-XZSUZEHCSA-N
XLogP4.92
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-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 70217701) is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-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 C=CCN1CC[C@]23CC(N(C)C(=O)/C=C/c4cccc(C(F)(F)F)c4)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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 RCRGLKJJOXKYDN-XZSUZEHCSA-N. The full InChI is InChI=1S/C30H33F3N2O3/c1-3-14-35-15-13-28-19-23(11-12-29(28,38)26(35)17-21-8-9-24(36)18-25(21)28)34(2)27(37)10-7-20-5-4-6-22(16-20)30(31,32)33/h3-10,16,18,23,26,36,38H,1,11-15,17,19H2,2H3/b10-7+/t23?,26-,28-,29-/m1/s1.
What are the key properties of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-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-prop-2-enyl-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 526.60 g/mol, XLogP of 4.92, 5 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-prop-2-enyl-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 70217701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).