5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine

C24H29F6N3 — CID 142786504

IUPAC5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine
SMILESNC1=CC(C(F)(F)F)=CC(Cc2cccc(C(F)(F)F)c2)(N2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C24H29F6N3/c25-23(26,27)18-5-3-4-17(12-18)14-22(15-19(24(28,29)30)13-20(31)16-22)33-10-6-21(7-11-33)32-8-1-2-9-32/h3-5,12-13,15,21H,1-2,6-11,14,16,31H2
InChIKeyHYHOKFDMHBTGAU-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.28
Rot. Bonds4

About 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine

5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine (PubChem CID 142786504) has the molecular formula C24H29F6N3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine
PubChem CID142786504
Molecular FormulaC24H29F6N3
Molecular Weight473.51 g/mol
Exact Mass473.23
IUPAC Name5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine
SMILESNC1=CC(C(F)(F)F)=CC(Cc2cccc(C(F)(F)F)c2)(N2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C24H29F6N3/c25-23(26,27)18-5-3-4-17(12-18)14-22(15-19(24(28,29)30)13-20(31)16-22)33-10-6-21(7-11-33)32-8-1-2-9-32/h3-5,12-13,15,21H,1-2,6-11,14,16,31H2
InChIKeyHYHOKFDMHBTGAU-UHFFFAOYSA-N
XLogP5.28
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine (CID 142786504) is 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine is NC1=CC(C(F)(F)F)=CC(Cc2cccc(C(F)(F)F)c2)(N2CCC(N3CCCC3)CC2)C1.
What is the InChIKey of 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is HYHOKFDMHBTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N3/c25-23(26,27)18-5-3-4-17(12-18)14-22(15-19(24(28,29)30)13-20(31)16-22)33-10-6-21(7-11-33)32-8-1-2-9-32/h3-5,12-13,15,21H,1-2,6-11,14,16,31H2.
What are the key properties of 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine?
5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 473.51 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 142786504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).