2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate

C20H27FN2O5 — CID 11200249

IUPAC2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate
SMILESN#CC1(c2ccc(OCF)c(OC3CCCC3)c2)CCN(CC(=O)O)CC1.O
InChIInChI=1S/C20H25FN2O4.H2O/c21-14-26-17-6-5-15(11-18(17)27-16-3-1-2-4-16)20(13-22)7-9-23(10-8-20)12-19(24)25;/h5-6,11,16H,1-4,7-10,12,14H2,(H,24,25);1H2
InChIKeyVEFJXOGRGDTPPG-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate

2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate (PubChem CID 11200249) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate.

Molecular Properties

Compound Name2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate
PubChem CID11200249
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate
SMILESN#CC1(c2ccc(OCF)c(OC3CCCC3)c2)CCN(CC(=O)O)CC1.O
InChIInChI=1S/C20H25FN2O4.H2O/c21-14-26-17-6-5-15(11-18(17)27-16-3-1-2-4-16)20(13-22)7-9-23(10-8-20)12-19(24)25;/h5-6,11,16H,1-4,7-10,12,14H2,(H,24,25);1H2
InChIKeyVEFJXOGRGDTPPG-UHFFFAOYSA-N
XLogP2.43
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
CID 10201007
4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-1-(2,2-dihydroxyethyl)piperidine-4-carbonitrile
CID 162549070
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
4-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-1-hydroxypiperidine-4-carbonitrile
CID 142272324
(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
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate
CID 10238660
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate?
The IUPAC name of 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate (CID 11200249) is 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate.
What is the SMILES notation for 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate?
The canonical SMILES for 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate is N#CC1(c2ccc(OCF)c(OC3CCCC3)c2)CCN(CC(=O)O)CC1.O.
What is the InChIKey of 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate?
The InChIKey is VEFJXOGRGDTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4.H2O/c21-14-26-17-6-5-15(11-18(17)27-16-3-1-2-4-16)20(13-22)7-9-23(10-8-20)12-19(24)25;/h5-6,11,16H,1-4,7-10,12,14H2,(H,24,25);1H2.
What are the key properties of 2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate?
2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate has a molecular weight of 394.44 g/mol, XLogP of 2.43, 7 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-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate is sourced from PubChem (CID 11200249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).