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

C27H28F3N3O2 — CID 67322870

IUPAC4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1ccnc(N2CCN(Cc3cccc(-c4ccccc4C(F)(F)F)c3)CC2)c1C(=O)O
InChIInChI=1S/C27H28F3N3O2/c1-18(2)21-10-11-31-25(24(21)26(34)35)33-14-12-32(13-15-33)17-19-6-5-7-20(16-19)22-8-3-4-9-23(22)27(28,29)30/h3-11,16,18H,12-15,17H2,1-2H3,(H,34,35)
InChIKeyDWEOJFDDQMSKGG-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.91
Rot. Bonds6

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

4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 67322870) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID67322870
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1ccnc(N2CCN(Cc3cccc(-c4ccccc4C(F)(F)F)c3)CC2)c1C(=O)O
InChIInChI=1S/C27H28F3N3O2/c1-18(2)21-10-11-31-25(24(21)26(34)35)33-14-12-32(13-15-33)17-19-6-5-7-20(16-19)22-8-3-4-9-23(22)27(28,29)30/h3-11,16,18H,12-15,17H2,1-2H3,(H,34,35)
InChIKeyDWEOJFDDQMSKGG-UHFFFAOYSA-N
XLogP5.91
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 67322870) is 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is CC(C)c1ccnc(N2CCN(Cc3cccc(-c4ccccc4C(F)(F)F)c3)CC2)c1C(=O)O.
What is the InChIKey of 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is DWEOJFDDQMSKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-18(2)21-10-11-31-25(24(21)26(34)35)33-14-12-32(13-15-33)17-19-6-5-7-20(16-19)22-8-3-4-9-23(22)27(28,29)30/h3-11,16,18H,12-15,17H2,1-2H3,(H,34,35).
What are the key properties of 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67322870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).