2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid

C19H21F2NO3 — CID 166275416

IUPAC2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCC(=Cc3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C19H21F2NO3/c20-15-2-1-14(10-16(15)21)9-13-3-7-22(8-4-13)17(23)11-19(5-6-19)12-18(24)25/h1-2,9-10H,3-8,11-12H2,(H,24,25)
InChIKeySOMWADJQVZPJEI-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.62
Rot. Bonds5

About 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid

2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid (PubChem CID 166275416) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid
PubChem CID166275416
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCC(=Cc3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C19H21F2NO3/c20-15-2-1-14(10-16(15)21)9-13-3-7-22(8-4-13)17(23)11-19(5-6-19)12-18(24)25/h1-2,9-10H,3-8,11-12H2,(H,24,25)
InChIKeySOMWADJQVZPJEI-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid (CID 166275416) is 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid is O=C(O)CC1(CC(=O)N2CCC(=Cc3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid?
The InChIKey is SOMWADJQVZPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3/c20-15-2-1-14(10-16(15)21)9-13-3-7-22(8-4-13)17(23)11-19(5-6-19)12-18(24)25/h1-2,9-10H,3-8,11-12H2,(H,24,25).
What are the key properties of 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid?
2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 166275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).