2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid

C32H31FN2O3 — CID 126499379

IUPAC2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid
SMILESC=C1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)/C1=C/C=C(\C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C32H31FN2O3/c1-22-6-5-19-35(21-25-10-14-26(15-11-25)28-7-3-4-8-29(28)32(37)38)30(22)18-9-23(2)31(36)34-20-24-12-16-27(33)17-13-24/h3-4,7-18H,1,5-6,19-21H2,2H3,(H,34,36)(H,37,38)/b23-9+,30-18+
InChIKeyKHHYTSSYUSBLRU-NTBHEWDPSA-N
MW510.61 g/mol
LogP6.49
Rot. Bonds8

About 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 126499379) has the molecular formula C32H31FN2O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID126499379
Molecular FormulaC32H31FN2O3
Molecular Weight510.61 g/mol
Exact Mass510.23
IUPAC Name2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid
SMILESC=C1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)/C1=C/C=C(\C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C32H31FN2O3/c1-22-6-5-19-35(21-25-10-14-26(15-11-25)28-7-3-4-8-29(28)32(37)38)30(22)18-9-23(2)31(36)34-20-24-12-16-27(33)17-13-24/h3-4,7-18H,1,5-6,19-21H2,2H3,(H,34,36)(H,37,38)/b23-9+,30-18+
InChIKeyKHHYTSSYUSBLRU-NTBHEWDPSA-N
XLogP6.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
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2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442
N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922153
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
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CID 123558002
N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875522
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
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CID 19740080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid (CID 126499379) is 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid is C=C1CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)/C1=C/C=C(\C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KHHYTSSYUSBLRU-NTBHEWDPSA-N. The full InChI is InChI=1S/C32H31FN2O3/c1-22-6-5-19-35(21-25-10-14-26(15-11-25)28-7-3-4-8-29(28)32(37)38)30(22)18-9-23(2)31(36)34-20-24-12-16-27(33)17-13-24/h3-4,7-18H,1,5-6,19-21H2,2H3,(H,34,36)(H,37,38)/b23-9+,30-18+.
What are the key properties of 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 510.61 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2E)-2-[(E)-4-[(4-fluorophenyl)methylamino]-3-methyl-4-oxobut-2-enylidene]-3-methylidenepiperidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 126499379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).