(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C40H36F9N5O4 — CID 160995036

IUPAC(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)/C=C/c1c[nH]c2ccccc12)c1ccc(OCC(F)(F)F)cn1.C[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H18F6N2O2.C20H18F3N3O2/c1-11(13-4-7-17(27-9-13)30-10-19(21,22)23)28-18(29)16-8-15(16)12-2-5-14(6-3-12)20(24,25)26;1-13(17-8-7-15(11-25-17)28-12-20(21,22)23)26-19(27)9-6-14-10-24-18-5-3-2-4-16(14)18/h2-7,9,11,15-16H,8,10H2,1H3,(H,28,29);2-11,13,24H,12H2,1H3,(H,26,27)/b;9-6+/t11-,15+,16-;13-/m11/s1
InChIKeyTVDAGNQQHZDFOZ-OQOUKESUSA-N
MW821.74 g/mol
LogP9.42
Rot. Bonds12

About (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 160995036) has the molecular formula C40H36F9N5O4 and a molecular weight of 821.74 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID160995036
Molecular FormulaC40H36F9N5O4
Molecular Weight821.74 g/mol
Exact Mass821.26
IUPAC Name(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)/C=C/c1c[nH]c2ccccc12)c1ccc(OCC(F)(F)F)cn1.C[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H18F6N2O2.C20H18F3N3O2/c1-11(13-4-7-17(27-9-13)30-10-19(21,22)23)28-18(29)16-8-15(16)12-2-5-14(6-3-12)20(24,25)26;1-13(17-8-7-15(11-25-17)28-12-20(21,22)23)26-19(27)9-6-14-10-24-18-5-3-2-4-16(14)18/h2-7,9,11,15-16H,8,10H2,1H3,(H,28,29);2-11,13,24H,12H2,1H3,(H,26,27)/b;9-6+/t11-,15+,16-;13-/m11/s1
InChIKeyTVDAGNQQHZDFOZ-OQOUKESUSA-N
XLogP9.42
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.74
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 160995036) is (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)/C=C/c1c[nH]c2ccccc12)c1ccc(OCC(F)(F)F)cn1.C[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is TVDAGNQQHZDFOZ-OQOUKESUSA-N. The full InChI is InChI=1S/C20H18F6N2O2.C20H18F3N3O2/c1-11(13-4-7-17(27-9-13)30-10-19(21,22)23)28-18(29)16-8-15(16)12-2-5-14(6-3-12)20(24,25)26;1-13(17-8-7-15(11-25-17)28-12-20(21,22)23)26-19(27)9-6-14-10-24-18-5-3-2-4-16(14)18/h2-7,9,11,15-16H,8,10H2,1H3,(H,28,29);2-11,13,24H,12H2,1H3,(H,26,27)/b;9-6+/t11-,15+,16-;13-/m11/s1.
What are the key properties of (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 821.74 g/mol, XLogP of 9.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 160995036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).