[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C20H17ClF3N3O3 — CID 67043022

IUPAC[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCC(CNc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H17ClF3N3O3/c21-13-5-6-15-17(9-13)29-19(26-15)25-10-12-7-8-27(11-12)18(28)14-3-1-2-4-16(14)30-20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,25,26)
InChIKeyFCNLGLCZSYSVLL-UHFFFAOYSA-N
MW439.82 g/mol
LogP4.95
Rot. Bonds5

About [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 67043022) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID67043022
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Name[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCC(CNc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H17ClF3N3O3/c21-13-5-6-15-17(9-13)29-19(26-15)25-10-12-7-8-27(11-12)18(28)14-3-1-2-4-16(14)30-20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,25,26)
InChIKeyFCNLGLCZSYSVLL-UHFFFAOYSA-N
XLogP4.95
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 67043349
[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 44628426
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 141253333
[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67090515
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 44628599
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 87662174
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 67043285
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 158187288
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277

Frequently Asked Questions

What is the IUPAC name of [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 67043022) is [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCC(CNc2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is FCNLGLCZSYSVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c21-13-5-6-15-17(9-13)29-19(26-15)25-10-12-7-8-27(11-12)18(28)14-3-1-2-4-16(14)30-20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,25,26).
What are the key properties of [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 439.82 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 67043022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).