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

C22H20F3N5O3 — CID 11385613

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)16-1-6-20(27-13-16)32-18-2-4-19(5-3-18)33-21(31)30-11-9-29(10-12-30)14-17-7-8-26-15-28-17/h1-8,13,15H,9-12,14H2
InChIKeyGZAAZGWOCPCWOU-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.00
Rot. Bonds5

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

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 11385613) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
PubChem CID11385613
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)16-1-6-20(27-13-16)32-18-2-4-19(5-3-18)33-21(31)30-11-9-29(10-12-30)14-17-7-8-26-15-28-17/h1-8,13,15H,9-12,14H2
InChIKeyGZAAZGWOCPCWOU-UHFFFAOYSA-N
XLogP4.00
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-N-[2-(4-fluorophenoxy)pyrimidin-5-yl]-5-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600336
3-Fluoropropyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]phenyl ether
CID 4673337
2-(2-Pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1475724
4-{[2-(2-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]oxy}benzenecarbonitrile
CID 1478442
N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 44346427
6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 155565793
US9670214, Table 16.73
CID 68629024
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-2-carboxamide
CID 71544073
N,N-dimethyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridin-2-yl]methyl]phenyl]pyrimidin-2-amine
CID 91758739
2-Methoxy-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridin-2-yl]methyl]phenyl]pyrimidine
CID 118073512
US10196391, Example 22
CID 121455936
US10196391, Example 21
CID 121455949

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (CID 11385613) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2ccncn2)CC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is GZAAZGWOCPCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)16-1-6-20(27-13-16)32-18-2-4-19(5-3-18)33-21(31)30-11-9-29(10-12-30)14-17-7-8-26-15-28-17/h1-8,13,15H,9-12,14H2.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 459.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 11385613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).