4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine

C24H27F3N4O — CID 69247317

IUPAC4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
SMILESNc1c(-c2ccco2)ccnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)18-5-3-6-19(17-18)31-14-12-30(13-15-31)11-2-1-7-21-23(28)20(9-10-29-21)22-8-4-16-32-22/h3-6,8-10,16-17H,1-2,7,11-15,28H2
InChIKeyRRQIECBFMVAVFW-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.09
Rot. Bonds7

About 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine

4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine (PubChem CID 69247317) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
PubChem CID69247317
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
SMILESNc1c(-c2ccco2)ccnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)18-5-3-6-19(17-18)31-14-12-30(13-15-31)11-2-1-7-21-23(28)20(9-10-29-21)22-8-4-16-32-22/h3-6,8-10,16-17H,1-2,7,11-15,28H2
InChIKeyRRQIECBFMVAVFW-UHFFFAOYSA-N
XLogP5.09
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The IUPAC name of 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine (CID 69247317) is 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine.
What is the SMILES notation for 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The canonical SMILES for 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine is Nc1c(-c2ccco2)ccnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The InChIKey is RRQIECBFMVAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-24(26,27)18-5-3-6-19(17-18)31-14-12-30(13-15-31)11-2-1-7-21-23(28)20(9-10-29-21)22-8-4-16-32-22/h3-6,8-10,16-17H,1-2,7,11-15,28H2.
What are the key properties of 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine has a molecular weight of 444.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine is sourced from PubChem (CID 69247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).