N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide

C21H27FN2O2 — CID 56774067

IUPACN-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide
SMILESCCCCc1cc(C[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)C2(C)C)no1
InChIInChI=1S/C21H27FN2O2/c1-4-5-9-18-13-17(24-26-18)11-15-12-19(21(15,2)3)23-20(25)14-7-6-8-16(22)10-14/h6-8,10,13,15,19H,4-5,9,11-12H2,1-3H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyDSQCQRMPKLCFBB-BEFAXECRSA-N
MW358.46 g/mol
LogP4.54
Rot. Bonds7

About N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide

N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide (PubChem CID 56774067) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide
PubChem CID56774067
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC NameN-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide
SMILESCCCCc1cc(C[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)C2(C)C)no1
InChIInChI=1S/C21H27FN2O2/c1-4-5-9-18-13-17(24-26-18)11-15-12-19(21(15,2)3)23-20(25)14-7-6-8-16(22)10-14/h6-8,10,13,15,19H,4-5,9,11-12H2,1-3H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyDSQCQRMPKLCFBB-BEFAXECRSA-N
XLogP4.54
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide?
The IUPAC name of N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide (CID 56774067) is N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide?
The canonical SMILES for N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide is CCCCc1cc(C[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)C2(C)C)no1.
What is the InChIKey of N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide?
The InChIKey is DSQCQRMPKLCFBB-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-4-5-9-18-13-17(24-26-18)11-15-12-19(21(15,2)3)23-20(25)14-7-6-8-16(22)10-14/h6-8,10,13,15,19H,4-5,9,11-12H2,1-3H3,(H,23,25)/t15-,19+/m1/s1.
What are the key properties of N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide?
N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide has a molecular weight of 358.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-3-fluorobenzamide is sourced from PubChem (CID 56774067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).