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

C46H46F3N3O9 — CID 158935993

IUPAC4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(Cc5ccc(C(F)(F)F)cc5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C32H29F3N2O4.C14H17NO5/c1-22-2-15-30(36-21-22)40-27-13-11-26(12-14-27)39-29-16-18-37(19-17-29)31(38)41-28-9-5-24(6-10-28)20-23-3-7-25(8-4-23)32(33,34)35;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-15,21,29H,16-20H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19)
InChIKeyJJQPVNISMRLUQF-UHFFFAOYSA-N
MW841.88 g/mol
LogP9.99
Rot. Bonds11

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

4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate (PubChem CID 158935993) has the molecular formula C46H46F3N3O9 and a molecular weight of 841.88 g/mol. Its IUPAC name is 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
PubChem CID158935993
Molecular FormulaC46H46F3N3O9
Molecular Weight841.88 g/mol
Exact Mass841.32
IUPAC Name4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(Cc5ccc(C(F)(F)F)cc5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C32H29F3N2O4.C14H17NO5/c1-22-2-15-30(36-21-22)40-27-13-11-26(12-14-27)39-29-16-18-37(19-17-29)31(38)41-28-9-5-24(6-10-28)20-23-3-7-25(8-4-23)32(33,34)35;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-15,21,29H,16-20H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19)
InChIKeyJJQPVNISMRLUQF-UHFFFAOYSA-N
XLogP9.99
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.88
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726951
3-[4-[[4-[[4-[2-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;dihydrochloride
CID 137636501
4-(4-Carboxy-phenoxy)-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 11167995
[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate
CID 11467374
4-[[4-[2-Oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid
CID 58456892
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
3-[[4-[1-[6-[4-(Trifluoromethyl)phenoxy]pyridin-3-yl]heptoxy]benzoyl]amino]propanoic acid
CID 59729446
4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid
CID 67341694
4-[2-Cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid
CID 67341696

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate (CID 158935993) is 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]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)cc5)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-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is JJQPVNISMRLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O4.C14H17NO5/c1-22-2-15-30(36-21-22)40-27-13-11-26(12-14-27)39-29-16-18-37(19-17-29)31(38)41-28-9-5-24(6-10-28)20-23-3-7-25(8-4-23)32(33,34)35;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-15,21,29H,16-20H2,1H3;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-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate?
4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 841.88 g/mol, XLogP of 9.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 158935993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).