1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one

C27H31F2NO — CID 58248520

IUPAC1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCc1cc(C(=O)CCc2ccc(F)c(F)c2)c(C(C)C)n1Cc1ccccc1
InChIInChI=1S/C27H31F2NO/c1-4-5-11-22-17-23(26(31)15-13-20-12-14-24(28)25(29)16-20)27(19(2)3)30(22)18-21-9-7-6-8-10-21/h6-10,12,14,16-17,19H,4-5,11,13,15,18H2,1-3H3
InChIKeyGVSJJQKZELTLIQ-UHFFFAOYSA-N
MW423.55 g/mol
LogP7.10
Rot. Bonds10

About 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one

1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58248520) has the molecular formula C27H31F2NO and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58248520
Molecular FormulaC27H31F2NO
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCc1cc(C(=O)CCc2ccc(F)c(F)c2)c(C(C)C)n1Cc1ccccc1
InChIInChI=1S/C27H31F2NO/c1-4-5-11-22-17-23(26(31)15-13-20-12-14-24(28)25(29)16-20)27(19(2)3)30(22)18-21-9-7-6-8-10-21/h6-10,12,14,16-17,19H,4-5,11,13,15,18H2,1-3H3
InChIKeyGVSJJQKZELTLIQ-UHFFFAOYSA-N
XLogP7.10
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one (CID 58248520) is 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one is CCCCc1cc(C(=O)CCc2ccc(F)c(F)c2)c(C(C)C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is GVSJJQKZELTLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO/c1-4-5-11-22-17-23(26(31)15-13-20-12-14-24(28)25(29)16-20)27(19(2)3)30(22)18-21-9-7-6-8-10-21/h6-10,12,14,16-17,19H,4-5,11,13,15,18H2,1-3H3.
What are the key properties of 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 423.55 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-butyl-2-propan-2-ylpyrrol-3-yl)-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58248520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).