2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C27H29Cl3N2O3 — CID 58617625

IUPAC2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl3N2O3/c28-22-5-3-19(4-6-22)20-9-15-32(16-10-20)26(27(34)35)21-11-13-31(14-12-21)25(33)8-2-18-1-7-23(29)24(30)17-18/h1-8,17,20-21,26H,9-16H2,(H,34,35)/b8-2+
InChIKeyNQKCRKPFGYJFJV-KRXBUXKQSA-N
MW535.90 g/mol
LogP6.23
Rot. Bonds6

About 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 58617625) has the molecular formula C27H29Cl3N2O3 and a molecular weight of 535.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID58617625
Molecular FormulaC27H29Cl3N2O3
Molecular Weight535.90 g/mol
Exact Mass534.12
IUPAC Name2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl3N2O3/c28-22-5-3-19(4-6-22)20-9-15-32(16-10-20)26(27(34)35)21-11-13-31(14-12-21)25(33)8-2-18-1-7-23(29)24(30)17-18/h1-8,17,20-21,26H,9-16H2,(H,34,35)/b8-2+
InChIKeyNQKCRKPFGYJFJV-KRXBUXKQSA-N
XLogP6.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 56.23
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)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11599335
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 157146458
4-(4-chlorophenyl)piperidine;1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethane-1,2-dione;methyl 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-oxoacetate
CID 161237250
(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 58617642
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11577470
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 58617625) is 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is NQKCRKPFGYJFJV-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H29Cl3N2O3/c28-22-5-3-19(4-6-22)20-9-15-32(16-10-20)26(27(34)35)21-11-13-31(14-12-21)25(33)8-2-18-1-7-23(29)24(30)17-18/h1-8,17,20-21,26H,9-16H2,(H,34,35)/b8-2+.
What are the key properties of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 535.90 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58617625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).