3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine

C25H29FN2 — CID 143052980

IUPAC3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
SMILESC=C(Cc1ccc(CCc2ccc(F)cc2)cc1)NC1=NCC(C(C)(C)C)=C1
InChIInChI=1S/C25H29FN2/c1-18(28-24-16-22(17-27-24)25(2,3)4)15-21-9-7-19(8-10-21)5-6-20-11-13-23(26)14-12-20/h7-14,16H,1,5-6,15,17H2,2-4H3,(H,27,28)
InChIKeyWFNXREUCARAWQV-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.64
Rot. Bonds6

About 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine

3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine (PubChem CID 143052980) has the molecular formula C25H29FN2 and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
PubChem CID143052980
Molecular FormulaC25H29FN2
Molecular Weight376.52 g/mol
Exact Mass376.23
IUPAC Name3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
SMILESC=C(Cc1ccc(CCc2ccc(F)cc2)cc1)NC1=NCC(C(C)(C)C)=C1
InChIInChI=1S/C25H29FN2/c1-18(28-24-16-22(17-27-24)25(2,3)4)15-21-9-7-19(8-10-21)5-6-20-11-13-23(26)14-12-20/h7-14,16H,1,5-6,15,17H2,2-4H3,(H,27,28)
InChIKeyWFNXREUCARAWQV-UHFFFAOYSA-N
XLogP5.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
The IUPAC name of 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine (CID 143052980) is 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine is C=C(Cc1ccc(CCc2ccc(F)cc2)cc1)NC1=NCC(C(C)(C)C)=C1.
What is the InChIKey of 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
The InChIKey is WFNXREUCARAWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2/c1-18(28-24-16-22(17-27-24)25(2,3)4)15-21-9-7-19(8-10-21)5-6-20-11-13-23(26)14-12-20/h7-14,16H,1,5-6,15,17H2,2-4H3,(H,27,28).
What are the key properties of 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine has a molecular weight of 376.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine is sourced from PubChem (CID 143052980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).