[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate

C75H74F9N11O6 — CID 87882801

IUPAC[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESCc1cccc(CCN2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cc4)cc3)CC2)n1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncn2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2cnccn2)CC1
InChIInChI=1S/C27H28F3N3O2.2C24H23F3N4O2/c1-20-3-2-4-24(31-20)13-14-32-15-17-33(18-16-32)26(34)35-25-11-7-22(8-12-25)19-21-5-9-23(10-6-21)27(28,29)30;25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)17-21-16-28-9-10-29-21;25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)16-21-9-10-28-17-29-21/h2-12H,13-19H2,1H3;1-10,16H,11-15,17H2;1-10,17H,11-16H2
InChIKeyMGDKBGXZBIJRAB-UHFFFAOYSA-N
MW1396.47 g/mol
LogP14.16
Rot. Bonds16

About [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate

[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 87882801) has the molecular formula C75H74F9N11O6 and a molecular weight of 1396.47 g/mol. Its IUPAC name is [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
PubChem CID87882801
Molecular FormulaC75H74F9N11O6
Molecular Weight1396.47 g/mol
Exact Mass1395.57
IUPAC Name[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESCc1cccc(CCN2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cc4)cc3)CC2)n1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncn2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2cnccn2)CC1
InChIInChI=1S/C27H28F3N3O2.2C24H23F3N4O2/c1-20-3-2-4-24(31-20)13-14-32-15-17-33(18-16-32)26(34)35-25-11-7-22(8-12-25)19-21-5-9-23(10-6-21)27(28,29)30;25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)17-21-16-28-9-10-29-21;25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)16-21-9-10-28-17-29-21/h2-12H,13-19H2,1H3;1-10,16H,11-15,17H2;1-10,17H,11-16H2
InChIKeyMGDKBGXZBIJRAB-UHFFFAOYSA-N
XLogP14.16
TPSA162.79 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.47
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (CID 87882801) is [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is Cc1cccc(CCN2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cc4)cc3)CC2)n1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncn2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2cnccn2)CC1.
What is the InChIKey of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is MGDKBGXZBIJRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2.2C24H23F3N4O2/c1-20-3-2-4-24(31-20)13-14-32-15-17-33(18-16-32)26(34)35-25-11-7-22(8-12-25)19-21-5-9-23(10-6-21)27(28,29)30;25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)17-21-16-28-9-10-29-21;25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)16-21-9-10-28-17-29-21/h2-12H,13-19H2,1H3;1-10,16H,11-15,17H2;1-10,17H,11-16H2.
What are the key properties of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 1396.47 g/mol, XLogP of 14.16, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(6-methyl-2-pyridinyl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 87882801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).