(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)

C62H74F6N4O10 — CID 131741814

IUPAC(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)
SMILESCCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19-;2-1+
InChIKeyJNLIKIBISICTMS-ZNVJFUROSA-N
MW1149.28 g/mol
LogP13.26
Rot. Bonds20

About (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)

(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid) (PubChem CID 131741814) has the molecular formula C62H74F6N4O10 and a molecular weight of 1149.28 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)
PubChem CID131741814
Molecular FormulaC62H74F6N4O10
Molecular Weight1149.28 g/mol
Exact Mass1148.53
IUPAC Name(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)
SMILESCCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19-;2-1+
InChIKeyJNLIKIBISICTMS-ZNVJFUROSA-N
XLogP13.26
TPSA198.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.28
LogP ≤ 513.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 172987799
1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 11329613
1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 72803619
2-[1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]acetic acid
CID 151601704
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide
CID 166118968
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-1-oxidoazetidin-1-ium-3-carboxylic acid
CID 172964067
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004
1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 151744328
1-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]tetrazolidin-5-one
CID 122467518
2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
CID 167062229
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
CID 170902662
4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
CID 86664753

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)?
The IUPAC name of (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid) (CID 131741814) is (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid) is CCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)?
The InChIKey is JNLIKIBISICTMS-ZNVJFUROSA-N. The full InChI is InChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)?
(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid) has a molecular weight of 1149.28 g/mol, XLogP of 13.26, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid) is sourced from PubChem (CID 131741814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).