(2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid

C24H20F9NO2 — CID 87447286

IUPAC(2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC/C(=C/C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F9NO2/c1-13(18-12-17(23(28,29)30)6-7-19(18)24(31,32)33)34-9-8-14(11-21(35)36)10-20(34)15-2-4-16(5-3-15)22(25,26)27/h2-7,11-13,20H,8-10H2,1H3,(H,35,36)/b14-11-
InChIKeyOOHIJTRIFCADIW-KAMYIIQDSA-N
MW525.41 g/mol
LogP7.65
Rot. Bonds4

About (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid

(2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid (PubChem CID 87447286) has the molecular formula C24H20F9NO2 and a molecular weight of 525.41 g/mol. Its IUPAC name is (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
PubChem CID87447286
Molecular FormulaC24H20F9NO2
Molecular Weight525.41 g/mol
Exact Mass525.14
IUPAC Name(2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC/C(=C/C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F9NO2/c1-13(18-12-17(23(28,29)30)6-7-19(18)24(31,32)33)34-9-8-14(11-21(35)36)10-20(34)15-2-4-16(5-3-15)22(25,26)27/h2-7,11-13,20H,8-10H2,1H3,(H,35,36)/b14-11-
InChIKeyOOHIJTRIFCADIW-KAMYIIQDSA-N
XLogP7.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid (CID 87447286) is (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid is CC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC/C(=C/C(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
The InChIKey is OOHIJTRIFCADIW-KAMYIIQDSA-N. The full InChI is InChI=1S/C24H20F9NO2/c1-13(18-12-17(23(28,29)30)6-7-19(18)24(31,32)33)34-9-8-14(11-21(35)36)10-20(34)15-2-4-16(5-3-15)22(25,26)27/h2-7,11-13,20H,8-10H2,1H3,(H,35,36)/b14-11-.
What are the key properties of (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
(2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid has a molecular weight of 525.41 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 87447286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).