2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid

C23H25Cl3N2O5 — CID 11226087

IUPAC2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
SMILESCc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O)c3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl3N2O5/c1-13-20(5-4-19(25)21(13)26)33-16-6-8-28(9-7-16)12-15(29)11-27-22(30)14-2-3-18(24)17(10-14)23(31)32/h2-5,10,15-16,29H,6-9,11-12H2,1H3,(H,27,30)(H,31,32)/t15-/m1/s1
InChIKeyPLYDEGUVOVLIIB-OAHLLOKOSA-N
MW515.82 g/mol
LogP4.29
Rot. Bonds8

About 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid

2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid (PubChem CID 11226087) has the molecular formula C23H25Cl3N2O5 and a molecular weight of 515.82 g/mol. Its IUPAC name is 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
PubChem CID11226087
Molecular FormulaC23H25Cl3N2O5
Molecular Weight515.82 g/mol
Exact Mass514.08
IUPAC Name2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
SMILESCc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O)c3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl3N2O5/c1-13-20(5-4-19(25)21(13)26)33-16-6-8-28(9-7-16)12-15(29)11-27-22(30)14-2-3-18(24)17(10-14)23(31)32/h2-5,10,15-16,29H,6-9,11-12H2,1H3,(H,27,30)(H,31,32)/t15-/m1/s1
InChIKeyPLYDEGUVOVLIIB-OAHLLOKOSA-N
XLogP4.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.82
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 87922623
[(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate
CID 87922624
N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91504567
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-(dimethylamino)benzamide
CID 68580411
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide
CID 11455152
N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296040
(2R)-1-amino-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]propan-2-ol
CID 59296026
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methylbenzamide
CID 111112795
2-cyclobutyloxy-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 111427408

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid (CID 11226087) is 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid is Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O)c3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?
The InChIKey is PLYDEGUVOVLIIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25Cl3N2O5/c1-13-20(5-4-19(25)21(13)26)33-16-6-8-28(9-7-16)12-15(29)11-27-22(30)14-2-3-18(24)17(10-14)23(31)32/h2-5,10,15-16,29H,6-9,11-12H2,1H3,(H,27,30)(H,31,32)/t15-/m1/s1.
What are the key properties of 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?
2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid has a molecular weight of 515.82 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 11226087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).