2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C18H21F2N3O3 — CID 126445658

IUPAC2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)n1
InChIInChI=1S/C18H21F2N3O3/c19-18(20)26-15-5-3-13(4-6-15)10-22-8-1-2-14(11-22)16-7-9-23(21-16)12-17(24)25/h3-7,9,14,18H,1-2,8,10-12H2,(H,24,25)/t14-/m0/s1
InChIKeyJQJBHPIWEJPMRR-AWEZNQCLSA-N
MW365.38 g/mol
LogP2.95
Rot. Bonds7

About 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126445658) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126445658
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)n1
InChIInChI=1S/C18H21F2N3O3/c19-18(20)26-15-5-3-13(4-6-15)10-22-8-1-2-14(11-22)16-7-9-23(21-16)12-17(24)25/h3-7,9,14,18H,1-2,8,10-12H2,(H,24,25)/t14-/m0/s1
InChIKeyJQJBHPIWEJPMRR-AWEZNQCLSA-N
XLogP2.95
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070489
2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069299
2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126426757
2-[3-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070014
4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126443440
2-[3-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443309
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
2-[3-[1-[3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 171135155
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
2-[3-[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066267
2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126449667

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126445658) is 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is JQJBHPIWEJPMRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c19-18(20)26-15-5-3-13(4-6-15)10-22-8-1-2-14(11-22)16-7-9-23(21-16)12-17(24)25/h3-7,9,14,18H,1-2,8,10-12H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 365.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126445658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).