N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide

C27H26FN3O — CID 163782625

IUPACN-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide
SMILESO=C(NC(CN1CCCC1)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C=NC3)c1
InChIInChI=1S/C27H26FN3O/c28-25-8-4-6-21(15-25)26(18-31-11-1-2-12-31)30-27(32)22-7-3-5-19(13-22)20-9-10-23-16-29-17-24(23)14-20/h3-10,13-15,17,26H,1-2,11-12,16,18H2,(H,30,32)
InChIKeyXOCJSNYTJPZWBU-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.99
Rot. Bonds6

About N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide

N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide (PubChem CID 163782625) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide
PubChem CID163782625
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC NameN-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide
SMILESO=C(NC(CN1CCCC1)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C=NC3)c1
InChIInChI=1S/C27H26FN3O/c28-25-8-4-6-21(15-25)26(18-31-11-1-2-12-31)30-27(32)22-7-3-5-19(13-22)20-9-10-23-16-29-17-24(23)14-20/h3-10,13-15,17,26H,1-2,11-12,16,18H2,(H,30,32)
InChIKeyXOCJSNYTJPZWBU-UHFFFAOYSA-N
XLogP4.99
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide?
The IUPAC name of N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide (CID 163782625) is N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide is O=C(NC(CN1CCCC1)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C=NC3)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide?
The InChIKey is XOCJSNYTJPZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-25-8-4-6-21(15-25)26(18-31-11-1-2-12-31)30-27(32)22-7-3-5-19(13-22)20-9-10-23-16-29-17-24(23)14-20/h3-10,13-15,17,26H,1-2,11-12,16,18H2,(H,30,32).
What are the key properties of N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide?
N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide has a molecular weight of 427.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide is sourced from PubChem (CID 163782625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).