2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C27H28ClF3N2O3 — CID 58617692

IUPAC2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClF3N2O3/c28-21-4-2-18(3-5-21)19-7-13-33(14-8-19)26(27(35)36)20-9-11-32(12-10-20)24(34)6-1-17-15-22(29)25(31)23(30)16-17/h1-6,15-16,19-20,26H,7-14H2,(H,35,36)/b6-1+
InChIKeyWOQIYXCTSCNKMF-LZCJLJQNSA-N
MW520.98 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 58617692) has the molecular formula C27H28ClF3N2O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID58617692
Molecular FormulaC27H28ClF3N2O3
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Name2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClF3N2O3/c28-21-4-2-18(3-5-21)19-7-13-33(14-8-19)26(27(35)36)20-9-11-32(12-10-20)24(34)6-1-17-15-22(29)25(31)23(30)16-17/h1-6,15-16,19-20,26H,7-14H2,(H,35,36)/b6-1+
InChIKeyWOQIYXCTSCNKMF-LZCJLJQNSA-N
XLogP5.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 58617692) is 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is WOQIYXCTSCNKMF-LZCJLJQNSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3/c28-21-4-2-18(3-5-21)19-7-13-33(14-8-19)26(27(35)36)20-9-11-32(12-10-20)24(34)6-1-17-15-22(29)25(31)23(30)16-17/h1-6,15-16,19-20,26H,7-14H2,(H,35,36)/b6-1+.
What are the key properties of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 520.98 g/mol, XLogP of 5.34, 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-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58617692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).