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

C26H31FN2 — CID 143052873

IUPAC3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
SMILESC=C(Cc1ccc(CCCc2ccc(F)cc2)cc1)NC1=NCC(C(C)(C)C)=C1
InChIInChI=1S/C26H31FN2/c1-19(29-25-17-23(18-28-25)26(2,3)4)16-22-10-8-20(9-11-22)6-5-7-21-12-14-24(27)15-13-21/h8-15,17H,1,5-7,16,18H2,2-4H3,(H,28,29)
InChIKeyJTDWBIOWMQGMPS-UHFFFAOYSA-N
MW390.55 g/mol
LogP6.03
Rot. Bonds7

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

3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine (PubChem CID 143052873) has the molecular formula C26H31FN2 and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
PubChem CID143052873
Molecular FormulaC26H31FN2
Molecular Weight390.55 g/mol
Exact Mass390.25
IUPAC Name3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
SMILESC=C(Cc1ccc(CCCc2ccc(F)cc2)cc1)NC1=NCC(C(C)(C)C)=C1
InChIInChI=1S/C26H31FN2/c1-19(29-25-17-23(18-28-25)26(2,3)4)16-22-10-8-20(9-11-22)6-5-7-21-12-14-24(27)15-13-21/h8-15,17H,1,5-7,16,18H2,2-4H3,(H,28,29)
InChIKeyJTDWBIOWMQGMPS-UHFFFAOYSA-N
XLogP6.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-N,5-N-bis[2-(4-methylphenyl)ethyl]pyrrolidine-2,5-diimine
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5,5-Bis[(4-fluorophenyl)methyl]-2-methyl-1,4-dihydroimidazole
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
The IUPAC name of 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine (CID 143052873) is 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine is C=C(Cc1ccc(CCCc2ccc(F)cc2)cc1)NC1=NCC(C(C)(C)C)=C1.
What is the InChIKey of 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
The InChIKey is JTDWBIOWMQGMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2/c1-19(29-25-17-23(18-28-25)26(2,3)4)16-22-10-8-20(9-11-22)6-5-7-21-12-14-24(27)15-13-21/h8-15,17H,1,5-7,16,18H2,2-4H3,(H,28,29).
What are the key properties of 3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine?
3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine has a molecular weight of 390.55 g/mol, XLogP of 6.03, 7 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-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine is sourced from PubChem (CID 143052873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).