4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate

C45H45F3N4O9 — CID 161473801

IUPAC4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(Cc5ccc(C(F)(F)F)cn5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C31H28F3N3O4.C14H17NO5/c1-21-2-13-29(36-19-21)40-26-11-9-25(10-12-26)39-28-14-16-37(17-15-28)30(38)41-27-7-3-22(4-8-27)18-24-6-5-23(20-35-24)31(32,33)34;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-13,19-20,28H,14-18H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19)
InChIKeyWDLBHGITGATWMG-UHFFFAOYSA-N
MW842.87 g/mol
LogP9.38
Rot. Bonds11

About 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate

4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate (PubChem CID 161473801) has the molecular formula C45H45F3N4O9 and a molecular weight of 842.87 g/mol. Its IUPAC name is 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
PubChem CID161473801
Molecular FormulaC45H45F3N4O9
Molecular Weight842.87 g/mol
Exact Mass842.31
IUPAC Name4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(Cc5ccc(C(F)(F)F)cn5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C31H28F3N3O4.C14H17NO5/c1-21-2-13-29(36-19-21)40-26-11-9-25(10-12-26)39-28-14-16-37(17-15-28)30(38)41-27-7-3-22(4-8-27)18-24-6-5-23(20-35-24)31(32,33)34;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-13,19-20,28H,14-18H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19)
InChIKeyWDLBHGITGATWMG-UHFFFAOYSA-N
XLogP9.38
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.87
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

(R)-2,3-difluoro-N-((4-((1-(2-methoxyethyl)piperidin-4-yl)oxy)piperidin-1-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 177821819
4-(4-Carboxy-phenoxy)-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 11167995
6-[3-[4-[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenoxy]carbonylpiperazin-1-yl]propyl]pyridine-3-carboxylic acid
CID 11421211
[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate
CID 11467374
4-Fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115655
2-[(4-Methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[5-[(6-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115847
2-[(4-Methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115883
4-[[5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 58834954
4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 58835013
4-[[5-[[4-[5-(2-Fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 58835043
Methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]ethoxy]benzoate
CID 59729430
5-[4-[4-[(3-Fluorophenyl)methoxy]phenoxy]piperidine-1-carbonyl]oxypyridine-2-carboxylic acid
CID 59862382

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate?
The IUPAC name of 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate (CID 161473801) is 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate is Cc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(Cc5ccc(C(F)(F)F)cn5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is WDLBHGITGATWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4.C14H17NO5/c1-21-2-13-29(36-19-21)40-26-11-9-25(10-12-26)39-28-14-16-37(17-15-28)30(38)41-27-7-3-22(4-8-27)18-24-6-5-23(20-35-24)31(32,33)34;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-13,19-20,28H,14-18H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate?
4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 842.87 g/mol, XLogP of 9.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 161473801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).