azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate

C70H55F9N8O12 — CID 159337775

IUPACazane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CCOC(=O)[C@H](O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.N.N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O5.C24H17F3N2O3.C22H16F3N3O4.H3N/c1-2-33-23(32)22(31)21(30)20-5-3-4-19(29-20)14-6-8-16(9-7-14)34-17-10-11-18(24(25,26)27)15(12-17)13-28;1-2-31-23(30)13-8-18-4-3-5-22(29-18)16-6-9-19(10-7-16)32-20-11-12-21(24(25,26)27)17(14-20)15-28;23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31;/h3-12,21-22,30-31H,2H2,1H3;3-14H,2H2,1H3;1-10,19-20,29-30H,(H2,27,31);1H3/b;13-8+;;/t21-,22+;;19-,20+;/m0.0./s1
InChIKeyDJFMLTYVHNAMJI-WCDFFVRBSA-N
MW1371.24 g/mol
LogP13.87
Rot. Bonds19

About azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate

azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate (PubChem CID 159337775) has the molecular formula C70H55F9N8O12 and a molecular weight of 1371.24 g/mol. Its IUPAC name is azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameazane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate
PubChem CID159337775
Molecular FormulaC70H55F9N8O12
Molecular Weight1371.24 g/mol
Exact Mass1370.38
IUPAC Nameazane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CCOC(=O)[C@H](O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.N.N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O5.C24H17F3N2O3.C22H16F3N3O4.H3N/c1-2-33-23(32)22(31)21(30)20-5-3-4-19(29-20)14-6-8-16(9-7-14)34-17-10-11-18(24(25,26)27)15(12-17)13-28;1-2-31-23(30)13-8-18-4-3-5-22(29-18)16-6-9-19(10-7-16)32-20-11-12-21(24(25,26)27)17(14-20)15-28;23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31;/h3-12,21-22,30-31H,2H2,1H3;3-14H,2H2,1H3;1-10,19-20,29-30H,(H2,27,31);1H3/b;13-8+;;/t21-,22+;;19-,20+;/m0.0./s1
InChIKeyDJFMLTYVHNAMJI-WCDFFVRBSA-N
XLogP13.87
TPSA349.34 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.24
LogP ≤ 513.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate?
The IUPAC name of azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate (CID 159337775) is azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CCOC(=O)[C@H](O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.N.N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F.
What is the InChIKey of azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate?
The InChIKey is DJFMLTYVHNAMJI-WCDFFVRBSA-N. The full InChI is InChI=1S/C24H19F3N2O5.C24H17F3N2O3.C22H16F3N3O4.H3N/c1-2-33-23(32)22(31)21(30)20-5-3-4-19(29-20)14-6-8-16(9-7-14)34-17-10-11-18(24(25,26)27)15(12-17)13-28;1-2-31-23(30)13-8-18-4-3-5-22(29-18)16-6-9-19(10-7-16)32-20-11-12-21(24(25,26)27)17(14-20)15-28;23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31;/h3-12,21-22,30-31H,2H2,1H3;3-14H,2H2,1H3;1-10,19-20,29-30H,(H2,27,31);1H3/b;13-8+;;/t21-,22+;;19-,20+;/m0.0./s1.
What are the key properties of azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate?
azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 1371.24 g/mol, XLogP of 13.87, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide;ethyl (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanoate;ethyl (E)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 159337775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).