4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile

C19H24F2N2O4 — CID 162549070

IUPAC4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile
SMILESN#CC1(c2ccc(OC(F)F)c(OC3CCC3)c2)CCN(CC(O)O)CC1
InChIInChI=1S/C19H24F2N2O4/c20-18(21)27-15-5-4-13(10-16(15)26-14-2-1-3-14)19(12-22)6-8-23(9-7-19)11-17(24)25/h4-5,10,14,17-18,24-25H,1-3,6-9,11H2
InChIKeyRXYYCCZSEOHGOR-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.39
Rot. Bonds7

About 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile

4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile (PubChem CID 162549070) has the molecular formula C19H24F2N2O4 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile
PubChem CID162549070
Molecular FormulaC19H24F2N2O4
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile
SMILESN#CC1(c2ccc(OC(F)F)c(OC3CCC3)c2)CCN(CC(O)O)CC1
InChIInChI=1S/C19H24F2N2O4/c20-18(21)27-15-5-4-13(10-16(15)26-14-2-1-3-14)19(12-22)6-8-23(9-7-19)11-17(24)25/h4-5,10,14,17-18,24-25H,1-3,6-9,11H2
InChIKeyRXYYCCZSEOHGOR-UHFFFAOYSA-N
XLogP2.39
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-1-hydroxypiperidine-4-carbonitrile
CID 142272324
2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate
CID 11200249
methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate
CID 10238660
ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
CID 10201007
2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid
CID 156776347
2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid
CID 156776340
methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate
CID 10364019
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea
CID 19973131
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
CID 69463967

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile (CID 162549070) is 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile is N#CC1(c2ccc(OC(F)F)c(OC3CCC3)c2)CCN(CC(O)O)CC1.
What is the InChIKey of 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile?
The InChIKey is RXYYCCZSEOHGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O4/c20-18(21)27-15-5-4-13(10-16(15)26-14-2-1-3-14)19(12-22)6-8-23(9-7-19)11-17(24)25/h4-5,10,14,17-18,24-25H,1-3,6-9,11H2.
What are the key properties of 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile?
4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile has a molecular weight of 382.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 162549070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).