N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde

C24H27F2N3O2 — CID 169229900

IUPACN-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde
SMILESC=O.CC(CCN)NC(=O)CCc1cc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C23H25F2N3O.CH2O/c1-15(12-13-26)27-22(29)11-6-18-14-21(16-2-7-19(24)8-3-16)28-23(18)17-4-9-20(25)10-5-17;1-2/h2-5,7-10,14-15,28H,6,11-13,26H2,1H3,(H,27,29);1H2
InChIKeyNNCLEFLQHISWSH-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.23
Rot. Bonds8

About N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde

N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde (PubChem CID 169229900) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde
PubChem CID169229900
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde
SMILESC=O.CC(CCN)NC(=O)CCc1cc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C23H25F2N3O.CH2O/c1-15(12-13-26)27-22(29)11-6-18-14-21(16-2-7-19(24)8-3-16)28-23(18)17-4-9-20(25)10-5-17;1-2/h2-5,7-10,14-15,28H,6,11-13,26H2,1H3,(H,27,29);1H2
InChIKeyNNCLEFLQHISWSH-UHFFFAOYSA-N
XLogP4.23
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde?
The IUPAC name of N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde (CID 169229900) is N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde.
What is the SMILES notation for N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde?
The canonical SMILES for N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde is C=O.CC(CCN)NC(=O)CCc1cc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde?
The InChIKey is NNCLEFLQHISWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O.CH2O/c1-15(12-13-26)27-22(29)11-6-18-14-21(16-2-7-19(24)8-3-16)28-23(18)17-4-9-20(25)10-5-17;1-2/h2-5,7-10,14-15,28H,6,11-13,26H2,1H3,(H,27,29);1H2.
What are the key properties of N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde?
N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde has a molecular weight of 427.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutan-2-yl)-3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanamide;formaldehyde is sourced from PubChem (CID 169229900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).