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

C26H24F9NO2 — CID 87446134

IUPAC(2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC/C(=C\C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,13-14,21-22H,2-3,10-12H2,1H3,(H,37,38)/b15-13+
InChIKeyUZHFCEZJJMAIHD-FYWRMAATSA-N
MW553.47 g/mol
LogP8.43
Rot. Bonds6

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

(2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid (PubChem CID 87446134) has the molecular formula C26H24F9NO2 and a molecular weight of 553.47 g/mol. Its IUPAC name is (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
PubChem CID87446134
Molecular FormulaC26H24F9NO2
Molecular Weight553.47 g/mol
Exact Mass553.17
IUPAC Name(2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC/C(=C\C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,13-14,21-22H,2-3,10-12H2,1H3,(H,37,38)/b15-13+
InChIKeyUZHFCEZJJMAIHD-FYWRMAATSA-N
XLogP8.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 58.43
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 (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid (CID 87446134) is (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid is CCCC(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 (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
The InChIKey is UZHFCEZJJMAIHD-FYWRMAATSA-N. The full InChI is InChI=1S/C26H24F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,13-14,21-22H,2-3,10-12H2,1H3,(H,37,38)/b15-13+.
What are the key properties of (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid?
(2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid has a molecular weight of 553.47 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 87446134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).