phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate

C29H25F3N4O3 — CID 161399341

IUPACphenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(Cc2ccccn2)CC1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)22-11-14-27(34-18-22)38-25-12-9-21(10-13-25)26-20-35(19-23-6-4-5-15-33-23)16-17-36(26)28(37)39-24-7-2-1-3-8-24/h1-15,18,26H,16-17,19-20H2
InChIKeyAFAVJEVRQNYBJX-UHFFFAOYSA-N
MW534.54 g/mol
LogP6.35
Rot. Bonds6

About phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate

phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate (PubChem CID 161399341) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate
PubChem CID161399341
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Namephenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(Cc2ccccn2)CC1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)22-11-14-27(34-18-22)38-25-12-9-21(10-13-25)26-20-35(19-23-6-4-5-15-33-23)16-17-36(26)28(37)39-24-7-2-1-3-8-24/h1-15,18,26H,16-17,19-20H2
InChIKeyAFAVJEVRQNYBJX-UHFFFAOYSA-N
XLogP6.35
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid
CID 161479329
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11225224
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
CID 57455852
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 11784802
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
CID 172795002
N-(4-phenoxyphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 46666451
(2S)-2-(4-methoxyphenyl)-1-methyl-4-(pyridin-2-ylmethyl)piperazine
CID 124976190
2-(4-phenylphenoxy)-5-(trifluoromethyl)pyridine
CID 894657

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate (CID 161399341) is phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(Cc2ccccn2)CC1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate?
The InChIKey is AFAVJEVRQNYBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c30-29(31,32)22-11-14-27(34-18-22)38-25-12-9-21(10-13-25)26-20-35(19-23-6-4-5-15-33-23)16-17-36(26)28(37)39-24-7-2-1-3-8-24/h1-15,18,26H,16-17,19-20H2.
What are the key properties of phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate?
phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 161399341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).