3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline

C26H34ClF3N4 — CID 151700780

IUPAC3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCN(CC1CCCCN1C)c1ccc(C(F)(F)F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C26H34ClF3N4/c1-31-12-4-3-5-24(31)19-32(2)23-10-11-25(26(28,29)30)20(17-23)18-33-13-15-34(16-14-33)22-8-6-21(27)7-9-22/h6-11,17,24H,3-5,12-16,18-19H2,1-2H3
InChIKeyRENSUMMFPNVZSD-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.60
Rot. Bonds6

About 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline

3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 151700780) has the molecular formula C26H34ClF3N4 and a molecular weight of 495.03 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID151700780
Molecular FormulaC26H34ClF3N4
Molecular Weight495.03 g/mol
Exact Mass494.24
IUPAC Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCN(CC1CCCCN1C)c1ccc(C(F)(F)F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C26H34ClF3N4/c1-31-12-4-3-5-24(31)19-32(2)23-10-11-25(26(28,29)30)20(17-23)18-33-13-15-34(16-14-33)22-8-6-21(27)7-9-22/h6-11,17,24H,3-5,12-16,18-19H2,1-2H3
InChIKeyRENSUMMFPNVZSD-UHFFFAOYSA-N
XLogP5.60
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline (CID 151700780) is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline is CN(CC1CCCCN1C)c1ccc(C(F)(F)F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is RENSUMMFPNVZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3N4/c1-31-12-4-3-5-24(31)19-32(2)23-10-11-25(26(28,29)30)20(17-23)18-33-13-15-34(16-14-33)22-8-6-21(27)7-9-22/h6-11,17,24H,3-5,12-16,18-19H2,1-2H3.
What are the key properties of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline?
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 495.03 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 151700780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).