propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate

C23H22F6N4O3 — CID 144763487

IUPACpropan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
SMILESC=N/C(=N\N(C)/C=C(/C(=O)OC(C)C)c1ccc(OC)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N4O3/c1-13(2)36-21(34)18(14-6-7-19(35-5)31-11-14)12-33(4)32-20(30-3)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h6-13H,3H2,1-2,4-5H3/b18-12+,32-20-
InChIKeyMPXIXAPJLBJXSU-UMQADKONSA-N
MW516.44 g/mol
LogP5.41
Rot. Bonds7

About propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate

propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate (PubChem CID 144763487) has the molecular formula C23H22F6N4O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
PubChem CID144763487
Molecular FormulaC23H22F6N4O3
Molecular Weight516.44 g/mol
Exact Mass516.16
IUPAC Namepropan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
SMILESC=N/C(=N\N(C)/C=C(/C(=O)OC(C)C)c1ccc(OC)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N4O3/c1-13(2)36-21(34)18(14-6-7-19(35-5)31-11-14)12-33(4)32-20(30-3)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h6-13H,3H2,1-2,4-5H3/b18-12+,32-20-
InChIKeyMPXIXAPJLBJXSU-UMQADKONSA-N
XLogP5.41
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate (CID 144763487) is propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate is C=N/C(=N\N(C)/C=C(/C(=O)OC(C)C)c1ccc(OC)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?
The InChIKey is MPXIXAPJLBJXSU-UMQADKONSA-N. The full InChI is InChI=1S/C23H22F6N4O3/c1-13(2)36-21(34)18(14-6-7-19(35-5)31-11-14)12-33(4)32-20(30-3)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h6-13H,3H2,1-2,4-5H3/b18-12+,32-20-.
What are the key properties of propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?
propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 516.44 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]-methylamino]-2-(6-methoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 144763487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).