2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid

C26H25ClN2O4 — CID 70984942

IUPAC2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cc2)c(Cl)c1
InChIInChI=1S/C26H25ClN2O4/c27-23-16-18(17-25(30)31)6-11-24(23)33-22-9-7-21(8-10-22)28-26(32)29-14-12-20(13-15-29)19-4-2-1-3-5-19/h1-11,16,20H,12-15,17H2,(H,28,32)(H,30,31)
InChIKeyYOWQJZWMVIVSLU-UHFFFAOYSA-N
MW464.95 g/mol
LogP6.17
Rot. Bonds6

About 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid

2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid (PubChem CID 70984942) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid
PubChem CID70984942
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cc2)c(Cl)c1
InChIInChI=1S/C26H25ClN2O4/c27-23-16-18(17-25(30)31)6-11-24(23)33-22-9-7-21(8-10-22)28-26(32)29-14-12-20(13-15-29)19-4-2-1-3-5-19/h1-11,16,20H,12-15,17H2,(H,28,32)(H,30,31)
InChIKeyYOWQJZWMVIVSLU-UHFFFAOYSA-N
XLogP6.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
CID 70985038
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
N-(4-ethoxyphenyl)-3-(4-phenylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139858
4-(methylsulfanylmethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 72841938
4-[(2-naphthalen-2-ylacetyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324367
2-[4-[(4-ethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 61422145
N-phenyl-3-(4-phenylpiperidin-1-yl)pyrrolidine-1-carboxamide
CID 59764610
2-[4-[(3-hydroxypyrrolidine-1-carbonyl)amino]phenyl]acetic acid
CID 62941390
3-phenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 86871510
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 3108313
2-[3-chloro-4-[4-[(5-fluoro-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 70984965

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid (CID 70984942) is 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)N3CCC(c4ccccc4)CC3)cc2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid?
The InChIKey is YOWQJZWMVIVSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c27-23-16-18(17-25(30)31)6-11-24(23)33-22-9-7-21(8-10-22)28-26(32)29-14-12-20(13-15-29)19-4-2-1-3-5-19/h1-11,16,20H,12-15,17H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid has a molecular weight of 464.95 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 70984942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).