methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

C32H35FN2O3 — CID 135310431

IUPACmethyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3F)CCCCC2)c1
InChIInChI=1S/C32H35FN2O3/c1-35(2)28-15-13-24(14-16-28)25-11-12-26(29(33)21-25)22-32(18-5-4-6-19-32)31(37)34-27-9-7-8-23(20-27)10-17-30(36)38-3/h7-17,20-21H,4-6,18-19,22H2,1-3H3,(H,34,37)/b17-10+
InChIKeyLZUCJLRQMOPQGY-LICLKQGHSA-N
MW514.64 g/mol
LogP6.88
Rot. Bonds8

About methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 135310431) has the molecular formula C32H35FN2O3 and a molecular weight of 514.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID135310431
Molecular FormulaC32H35FN2O3
Molecular Weight514.64 g/mol
Exact Mass514.26
IUPAC Namemethyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3F)CCCCC2)c1
InChIInChI=1S/C32H35FN2O3/c1-35(2)28-15-13-24(14-16-28)25-11-12-26(29(33)21-25)22-32(18-5-4-6-19-32)31(37)34-27-9-7-8-23(20-27)10-17-30(36)38-3/h7-17,20-21H,4-6,18-19,22H2,1-3H3,(H,34,37)/b17-10+
InChIKeyLZUCJLRQMOPQGY-LICLKQGHSA-N
XLogP6.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310465
ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 174158665
methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310419
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
CID 144922304
(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid
CID 135310190
methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 126697802
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367840
(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697835
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157219
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (CID 135310431) is methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3F)CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is LZUCJLRQMOPQGY-LICLKQGHSA-N. The full InChI is InChI=1S/C32H35FN2O3/c1-35(2)28-15-13-24(14-16-28)25-11-12-26(29(33)21-25)22-32(18-5-4-6-19-32)31(37)34-27-9-7-8-23(20-27)10-17-30(36)38-3/h7-17,20-21H,4-6,18-19,22H2,1-3H3,(H,34,37)/b17-10+.
What are the key properties of methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 514.64 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 135310431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).