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

C20H22F4N2O4 — CID 156776340

IUPAC2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid
SMILESN#CC1(c2ccc(OC(F)F)c(OCC3CC(F)(F)C3)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H22F4N2O4/c21-18(22)30-15-2-1-14(7-16(15)29-11-13-8-20(23,24)9-13)19(12-25)3-5-26(6-4-19)10-17(27)28/h1-2,7,13,18H,3-6,8-11H2,(H,27,28)
InChIKeyYAKMNVSJVZCPSN-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.65
Rot. Bonds8

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

2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid (PubChem CID 156776340) has the molecular formula C20H22F4N2O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid
PubChem CID156776340
Molecular FormulaC20H22F4N2O4
Molecular Weight430.40 g/mol
Exact Mass430.15
IUPAC Name2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid
SMILESN#CC1(c2ccc(OC(F)F)c(OCC3CC(F)(F)C3)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H22F4N2O4/c21-18(22)30-15-2-1-14(7-16(15)29-11-13-8-20(23,24)9-13)19(12-25)3-5-26(6-4-19)10-17(27)28/h1-2,7,13,18H,3-6,8-11H2,(H,27,28)
InChIKeyYAKMNVSJVZCPSN-UHFFFAOYSA-N
XLogP3.65
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-cyano-4-[4-(difluoromethoxy)-3-[(1-fluorocyclopropyl)methoxy]phenyl]piperidin-1-yl]acetic acid
CID 156776347
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-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
CID 71315100
1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]cyclohexan-1-ol
CID 68754552
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
4-[4-(difluoromethoxy)-3-hydroxyphenyl]piperidine-4-carbonitrile
CID 70806901
methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70085888

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid (CID 156776340) is 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid is N#CC1(c2ccc(OC(F)F)c(OCC3CC(F)(F)C3)c2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
The InChIKey is YAKMNVSJVZCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O4/c21-18(22)30-15-2-1-14(7-16(15)29-11-13-8-20(23,24)9-13)19(12-25)3-5-26(6-4-19)10-17(27)28/h1-2,7,13,18H,3-6,8-11H2,(H,27,28).
What are the key properties of 2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
2-[4-cyano-4-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid has a molecular weight of 430.40 g/mol, XLogP of 3.65, 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-[3-[(3,3-difluorocyclobutyl)methoxy]-4-(difluoromethoxy)phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 156776340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).