4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide

C27H32FN5O3 — CID 92895185

IUPAC4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide
SMILESC[C@@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1)N1CCCC1
InChIInChI=1S/C27H32FN5O3/c1-19(33-16-3-4-17-33)13-15-29-25(34)20-5-7-21(8-6-20)26-30-24(31-36-26)14-18-32(2)27(35)22-9-11-23(28)12-10-22/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,34)/t19-/m0/s1
InChIKeyNORRYKUBVQYHAI-IBGZPJMESA-N
MW493.58 g/mol
LogP3.79
Rot. Bonds10

About 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide

4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide (PubChem CID 92895185) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide.

Molecular Properties

Compound Name4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide
PubChem CID92895185
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide
SMILESC[C@@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1)N1CCCC1
InChIInChI=1S/C27H32FN5O3/c1-19(33-16-3-4-17-33)13-15-29-25(34)20-5-7-21(8-6-20)26-30-24(31-36-26)14-18-32(2)27(35)22-9-11-23(28)12-10-22/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,34)/t19-/m0/s1
InChIKeyNORRYKUBVQYHAI-IBGZPJMESA-N
XLogP3.79
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide?
The IUPAC name of 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide (CID 92895185) is 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide.
What is the SMILES notation for 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide?
The canonical SMILES for 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide is C[C@@H](CCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)cc1)N1CCCC1.
What is the InChIKey of 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide?
The InChIKey is NORRYKUBVQYHAI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-19(33-16-3-4-17-33)13-15-29-25(34)20-5-7-21(8-6-20)26-30-24(31-36-26)14-18-32(2)27(35)22-9-11-23(28)12-10-22/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,34)/t19-/m0/s1.
What are the key properties of 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide?
4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide has a molecular weight of 493.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(4-fluorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]benzamide is sourced from PubChem (CID 92895185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).