4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine

C32H40F6N4 — CID 144994207

IUPAC4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCN(C(CCCC3CCN(c4ccc(C(F)(F)F)cc4)CC3)=C3CCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H40F6N4/c33-31(34,35)24-7-10-27(11-8-24)41-17-13-22(14-18-41)3-1-6-30(23-4-2-5-23)42-19-15-25(16-20-42)40-26-9-12-29(39)28(21-26)32(36,37)38/h7-12,21-22,25,40H,1-6,13-20,39H2
InChIKeyPRCIFJGAFPFBCQ-UHFFFAOYSA-N
MW594.69 g/mol
LogP8.71
Rot. Bonds8

About 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 144994207) has the molecular formula C32H40F6N4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID144994207
Molecular FormulaC32H40F6N4
Molecular Weight594.69 g/mol
Exact Mass594.32
IUPAC Name4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCN(C(CCCC3CCN(c4ccc(C(F)(F)F)cc4)CC3)=C3CCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H40F6N4/c33-31(34,35)24-7-10-27(11-8-24)41-17-13-22(14-18-41)3-1-6-30(23-4-2-5-23)42-19-15-25(16-20-42)40-26-9-12-29(39)28(21-26)32(36,37)38/h7-12,21-22,25,40H,1-6,13-20,39H2
InChIKeyPRCIFJGAFPFBCQ-UHFFFAOYSA-N
XLogP8.71
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 144994207) is 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NC2CCN(C(CCCC3CCN(c4ccc(C(F)(F)F)cc4)CC3)=C3CCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is PRCIFJGAFPFBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6N4/c33-31(34,35)24-7-10-27(11-8-24)41-17-13-22(14-18-41)3-1-6-30(23-4-2-5-23)42-19-15-25(16-20-42)40-26-9-12-29(39)28(21-26)32(36,37)38/h7-12,21-22,25,40H,1-6,13-20,39H2.
What are the key properties of 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 594.69 g/mol, XLogP of 8.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 144994207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).