(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

C23H26F3NO5 — CID 44522681

IUPAC(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22F3NO.C4H4O4/c1-13-6-8-15(9-7-13)10-14(2)23-12-18(24)16-4-3-5-17(11-16)19(20,21)22;5-3(6)1-2-4(7)8/h3-9,11,14,18,23-24H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,18+;/m1./s1
InChIKeyMTZOWOOYYJWWJQ-PRLHSEENSA-N
MW453.46 g/mol
LogP3.98
Rot. Bonds8

About (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522681) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522681
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22F3NO.C4H4O4/c1-13-6-8-15(9-7-13)10-14(2)23-12-18(24)16-4-3-5-17(11-16)19(20,21)22;5-3(6)1-2-4(7)8/h3-9,11,14,18,23-24H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,18+;/m1./s1
InChIKeyMTZOWOOYYJWWJQ-PRLHSEENSA-N
XLogP3.98
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522681) is (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is Cc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is MTZOWOOYYJWWJQ-PRLHSEENSA-N. The full InChI is InChI=1S/C19H22F3NO.C4H4O4/c1-13-6-8-15(9-7-13)10-14(2)23-12-18(24)16-4-3-5-17(11-16)19(20,21)22;5-3(6)1-2-4(7)8/h3-9,11,14,18,23-24H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,18+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 453.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).