(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid

C31H32F2N2O3 — CID 122539869

IUPAC(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
SMILES[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C31H32F2N2O3/c1-34(2)27-13-11-22(12-14-27)24-9-10-25(29(33)18-24)20-35(31(38)23-6-4-3-5-7-23)28-17-21(8-15-30(36)37)16-26(32)19-28/h8-19,23H,3-7,20H2,1-2H3,(H,36,37)/b15-8+/i20D
InChIKeyMFJCERMDXNXVLR-CNGCJGAMSA-N
MW519.61 g/mol
LogP6.91
Rot. Bonds8

About (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 122539869) has the molecular formula C31H32F2N2O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID122539869
Molecular FormulaC31H32F2N2O3
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
SMILES[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C31H32F2N2O3/c1-34(2)27-13-11-22(12-14-27)24-9-10-25(29(33)18-24)20-35(31(38)23-6-4-3-5-7-23)28-17-21(8-15-30(36)37)16-26(32)19-28/h8-19,23H,3-7,20H2,1-2H3,(H,36,37)/b15-8+/i20D
InChIKeyMFJCERMDXNXVLR-CNGCJGAMSA-N
XLogP6.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid
CID 129105045
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 126652933
(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
CID 126643631
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 162243518
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 158758158
(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 157238055
(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 126652917
(E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 126643471
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 161339129
N-[[4-(1,2-benzothiazol-5-yl)phenyl]-deuteriomethyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2S,4R)-N-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1R,2R,4S)-N-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2S,4R)-N-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1R,2S,4S)-N-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-(2,3-dimethylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
CID 161147550
(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367852

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid (CID 122539869) is (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is MFJCERMDXNXVLR-CNGCJGAMSA-N. The full InChI is InChI=1S/C31H32F2N2O3/c1-34(2)27-13-11-22(12-14-27)24-9-10-25(29(33)18-24)20-35(31(38)23-6-4-3-5-7-23)28-17-21(8-15-30(36)37)16-26(32)19-28/h8-19,23H,3-7,20H2,1-2H3,(H,36,37)/b15-8+/i20D.
What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 519.61 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 122539869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).