(E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid

C22H21F3N2O2 — CID 13191755

IUPAC(E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(/C(=C/CN2CCCC2)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)19(12-15-27-13-1-2-14-27)20-5-3-4-18(26-20)10-11-21(28)29/h3-12H,1-2,13-15H2,(H,28,29)/b11-10+,19-12+
InChIKeyQKYJZNDUDPSEHQ-OFAWCBBISA-N
MW402.42 g/mol
LogP4.73
Rot. Bonds6

About (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 13191755) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID13191755
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(/C(=C/CN2CCCC2)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)19(12-15-27-13-1-2-14-27)20-5-3-4-18(26-20)10-11-21(28)29/h3-12H,1-2,13-15H2,(H,28,29)/b11-10+,19-12+
InChIKeyQKYJZNDUDPSEHQ-OFAWCBBISA-N
XLogP4.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid (CID 13191755) is (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(/C(=C/CN2CCCC2)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is QKYJZNDUDPSEHQ-OFAWCBBISA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)19(12-15-27-13-1-2-14-27)20-5-3-4-18(26-20)10-11-21(28)29/h3-12H,1-2,13-15H2,(H,28,29)/b11-10+,19-12+.
What are the key properties of (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 402.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 13191755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).