4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid

C19H26F3N3O2 — CID 68766588

IUPAC4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(NC3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C19H26F3N3O2/c1-24-8-10-25(11-9-24)15-6-7-16(18(26)27)17(12-15)23-14-4-2-13(3-5-14)19(20,21)22/h6-7,12-14,23H,2-5,8-11H2,1H3,(H,26,27)
InChIKeyDUOSSGDDGUOGDV-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.67
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid

4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid (PubChem CID 68766588) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid
PubChem CID68766588
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(NC3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C19H26F3N3O2/c1-24-8-10-25(11-9-24)15-6-7-16(18(26)27)17(12-15)23-14-4-2-13(3-5-14)19(20,21)22/h6-7,12-14,23H,2-5,8-11H2,1H3,(H,26,27)
InChIKeyDUOSSGDDGUOGDV-UHFFFAOYSA-N
XLogP3.67
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid (CID 68766588) is 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid is CN1CCN(c2ccc(C(=O)O)c(NC3CCC(C(F)(F)F)CC3)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid?
The InChIKey is DUOSSGDDGUOGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-24-8-10-25(11-9-24)15-6-7-16(18(26)27)17(12-15)23-14-4-2-13(3-5-14)19(20,21)22/h6-7,12-14,23H,2-5,8-11H2,1H3,(H,26,27).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid?
4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid has a molecular weight of 385.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid is sourced from PubChem (CID 68766588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).