2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid

C19H21F3N2O4 — CID 156776347

IUPAC2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid
SMILESN#CC1(c2ccc(OC(F)F)c(OCC3(F)CC3)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H21F3N2O4/c20-17(21)28-14-2-1-13(9-15(14)27-12-19(22)3-4-19)18(11-23)5-7-24(8-6-18)10-16(25)26/h1-2,9,17H,3-8,10,12H2,(H,25,26)
InChIKeyDQUSNSXWLPKJRM-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.11
Rot. Bonds8

About 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid

2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid (PubChem CID 156776347) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid
PubChem CID156776347
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid
SMILESN#CC1(c2ccc(OC(F)F)c(OCC3(F)CC3)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H21F3N2O4/c20-17(21)28-14-2-1-13(9-15(14)27-12-19(22)3-4-19)18(11-23)5-7-24(8-6-18)10-16(25)26/h1-2,9,17H,3-8,10,12H2,(H,25,26)
InChIKeyDQUSNSXWLPKJRM-UHFFFAOYSA-N
XLogP3.11
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid
CID 156776340
2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate
CID 11200249
4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile
CID 162549070
methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate
CID 10238660
4-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-1-hydroxypiperidine-4-carbonitrile
CID 142272324
[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea
CID 19973131
ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
CID 10201007
4-[4-(difluoromethoxy)-3-hydroxyphenyl]piperidine-4-carbonitrile
CID 70806901
methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate
CID 10364019
methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70085888
2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 11610247
5-(1-cyanocyclopropyl)-2-methylbenzoic acid
CID 70845731

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid (CID 156776347) is 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid is N#CC1(c2ccc(OC(F)F)c(OCC3(F)CC3)c2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid?
The InChIKey is DQUSNSXWLPKJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c20-17(21)28-14-2-1-13(9-15(14)27-12-19(22)3-4-19)18(11-23)5-7-24(8-6-18)10-16(25)26/h1-2,9,17H,3-8,10,12H2,(H,25,26).
What are the key properties of 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid?
2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid has a molecular weight of 398.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 156776347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).