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

C16H16F3NO3 — CID 142689002

IUPAC2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C16H16F3NO3/c17-12-7-11(8-13(18)16(12)19)1-2-14(21)20-5-3-10(4-6-20)9-15(22)23/h1-2,7-8,10H,3-6,9H2,(H,22,23)/b2-1+
InChIKeyZIZJJLZZWRLYAJ-OWOJBTEDSA-N
MW327.30 g/mol
LogP2.83
Rot. Bonds4

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

2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 142689002) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID142689002
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C16H16F3NO3/c17-12-7-11(8-13(18)16(12)19)1-2-14(21)20-5-3-10(4-6-20)9-15(22)23/h1-2,7-8,10H,3-6,9H2,(H,22,23)/b2-1+
InChIKeyZIZJJLZZWRLYAJ-OWOJBTEDSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 76839726
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
CID 78980454
1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide
CID 171681474
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 142689002) is 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is ZIZJJLZZWRLYAJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-12-7-11(8-13(18)16(12)19)1-2-14(21)20-5-3-10(4-6-20)9-15(22)23/h1-2,7-8,10H,3-6,9H2,(H,22,23)/b2-1+.
What are the key properties of 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 327.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 142689002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).