4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate

C56H51N5O11 — CID 161239986

IUPAC4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)N2CCC(Oc3ccc(Oc4ccccn4)cc3)CC2)cc1)c1ccccc1.O=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C30H27N3O5.C26H24N2O6/c34-29(22-6-2-1-3-7-22)32-23-9-11-26(12-10-23)38-30(35)33-20-17-27(18-21-33)36-24-13-15-25(16-14-24)37-28-8-4-5-19-31-28;29-24(18-4-2-1-3-5-18)27-20-8-12-22(13-9-20)34-26(32)28-16-14-23(15-17-28)33-21-10-6-19(7-11-21)25(30)31/h1-16,19,27H,17-18,20-21H2,(H,32,34);1-13,23H,14-17H2,(H,27,29)(H,30,31)
InChIKeyUZWFCRBXYOYVFC-UHFFFAOYSA-N
MW970.05 g/mol
LogP10.85
Rot. Bonds13

About 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate

4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate (PubChem CID 161239986) has the molecular formula C56H51N5O11 and a molecular weight of 970.05 g/mol. Its IUPAC name is 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
PubChem CID161239986
Molecular FormulaC56H51N5O11
Molecular Weight970.05 g/mol
Exact Mass969.36
IUPAC Name4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)N2CCC(Oc3ccc(Oc4ccccn4)cc3)CC2)cc1)c1ccccc1.O=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C30H27N3O5.C26H24N2O6/c34-29(22-6-2-1-3-7-22)32-23-9-11-26(12-10-23)38-30(35)33-20-17-27(18-21-33)36-24-13-15-25(16-14-24)37-28-8-4-5-19-31-28;29-24(18-4-2-1-3-5-18)27-20-8-12-22(13-9-20)34-26(32)28-16-14-23(15-17-28)33-21-10-6-19(7-11-21)25(30)31/h1-16,19,27H,17-18,20-21H2,(H,32,34);1-13,23H,14-17H2,(H,27,29)(H,30,31)
InChIKeyUZWFCRBXYOYVFC-UHFFFAOYSA-N
XLogP10.85
TPSA195.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.05
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913934
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913870
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 57455945
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-phenylbenzamide
CID 118063757
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
N-(4-pyridin-2-yloxyphenyl)cyclopentanecarboxamide
CID 154837427
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]quinoxaline-6-carboxamide
CID 131913221
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587
4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-(2-pyridin-3-yloxyethyl)phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
CID 157082647
1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798593

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The IUPAC name of 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate (CID 161239986) is 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The canonical SMILES for 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate is O=C(Nc1ccc(OC(=O)N2CCC(Oc3ccc(Oc4ccccn4)cc3)CC2)cc1)c1ccccc1.O=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The InChIKey is UZWFCRBXYOYVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5.C26H24N2O6/c34-29(22-6-2-1-3-7-22)32-23-9-11-26(12-10-23)38-30(35)33-20-17-27(18-21-33)36-24-13-15-25(16-14-24)37-28-8-4-5-19-31-28;29-24(18-4-2-1-3-5-18)27-20-8-12-22(13-9-20)34-26(32)28-16-14-23(15-17-28)33-21-10-6-19(7-11-21)25(30)31/h1-16,19,27H,17-18,20-21H2,(H,32,34);1-13,23H,14-17H2,(H,27,29)(H,30,31).
What are the key properties of 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate has a molecular weight of 970.05 g/mol, XLogP of 10.85, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 161239986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).