[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

C49H51F6N7O4 — CID 87882810

IUPAC[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(CCc2ccc[nH]2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(CCc2cnc[nH]2)CC1
InChIInChI=1S/C25H26F3N3O2.C24H25F3N4O2/c26-25(27,28)21-7-3-19(4-8-21)18-20-5-9-23(10-6-20)33-24(32)31-16-14-30(15-17-31)13-11-22-2-1-12-29-22;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)10-9-21-16-28-17-29-21/h1-10,12,29H,11,13-18H2;1-8,16-17H,9-15H2,(H,28,29)
InChIKeyGNBZLVREIDHMRQ-UHFFFAOYSA-N
MW915.98 g/mol
LogP9.36
Rot. Bonds12

About [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 87882810) has the molecular formula C49H51F6N7O4 and a molecular weight of 915.98 g/mol. Its IUPAC name is [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID87882810
Molecular FormulaC49H51F6N7O4
Molecular Weight915.98 g/mol
Exact Mass915.39
IUPAC Name[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(CCc2ccc[nH]2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(CCc2cnc[nH]2)CC1
InChIInChI=1S/C25H26F3N3O2.C24H25F3N4O2/c26-25(27,28)21-7-3-19(4-8-21)18-20-5-9-23(10-6-20)33-24(32)31-16-14-30(15-17-31)13-11-22-2-1-12-29-22;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)10-9-21-16-28-17-29-21/h1-10,12,29H,11,13-18H2;1-8,16-17H,9-15H2,(H,28,29)
InChIKeyGNBZLVREIDHMRQ-UHFFFAOYSA-N
XLogP9.36
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.98
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (CID 87882810) is [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(CCc2ccc[nH]2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(CCc2cnc[nH]2)CC1.
What is the InChIKey of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is GNBZLVREIDHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2.C24H25F3N4O2/c26-25(27,28)21-7-3-19(4-8-21)18-20-5-9-23(10-6-20)33-24(32)31-16-14-30(15-17-31)13-11-22-2-1-12-29-22;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)10-9-21-16-28-17-29-21/h1-10,12,29H,11,13-18H2;1-8,16-17H,9-15H2,(H,28,29).
What are the key properties of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 915.98 g/mol, XLogP of 9.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87882810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).