[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C20H17F4N3O3 — CID 44628507

IUPAC[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C20H17F4N3O3/c21-14-5-3-6-15-17(14)29-19(26-15)25-10-12-8-9-27(11-12)18(28)13-4-1-2-7-16(13)30-20(22,23)24/h1-7,12H,8-11H2,(H,25,26)/t12-/m0/s1
InChIKeyMQFYKSRXTXLBSC-LBPRGKRZSA-N
MW423.37 g/mol
LogP4.44
Rot. Bonds5

About [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 44628507) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID44628507
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C20H17F4N3O3/c21-14-5-3-6-15-17(14)29-19(26-15)25-10-12-8-9-27(11-12)18(28)13-4-1-2-7-16(13)30-20(22,23)24/h1-7,12H,8-11H2,(H,25,26)/t12-/m0/s1
InChIKeyMQFYKSRXTXLBSC-LBPRGKRZSA-N
XLogP4.44
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone 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 [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 44628507) is [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1.
What is the InChIKey of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is MQFYKSRXTXLBSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-14-5-3-6-15-17(14)29-19(26-15)25-10-12-8-9-27(11-12)18(28)13-4-1-2-7-16(13)30-20(22,23)24/h1-7,12H,8-11H2,(H,25,26)/t12-/m0/s1.
What are the key properties of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 423.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 44628507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).