propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C27H28F3N3O2 — CID 71223846

IUPACpropan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(-c3ccccc3)c2C(F)(F)F)CC1
InChIInChI=1S/C27H28F3N3O2/c1-19(2)35-26(34)23-12-7-13-31-25(23)33-16-14-32(15-17-33)18-21-10-6-11-22(24(21)27(28,29)30)20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3
InChIKeyBOZFBBPNBSGVJG-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.65
Rot. Bonds6

About propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 71223846) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID71223846
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Namepropan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(-c3ccccc3)c2C(F)(F)F)CC1
InChIInChI=1S/C27H28F3N3O2/c1-19(2)35-26(34)23-12-7-13-31-25(23)33-16-14-32(15-17-33)18-21-10-6-11-22(24(21)27(28,29)30)20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3
InChIKeyBOZFBBPNBSGVJG-UHFFFAOYSA-N
XLogP5.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 71223846) is propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(-c3ccccc3)c2C(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is BOZFBBPNBSGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-19(2)35-26(34)23-12-7-13-31-25(23)33-16-14-32(15-17-33)18-21-10-6-11-22(24(21)27(28,29)30)20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 71223846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).