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

C20H17ClF3N3O2 — CID 44628426

IUPAC[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CC[C@@H](CNc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H17ClF3N3O2/c21-13-5-6-16-17(9-13)29-19(26-16)25-10-12-7-8-27(11-12)18(28)14-3-1-2-4-15(14)20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,25,26)/t12-/m0/s1
InChIKeyICWHPDLCXHKBAM-LBPRGKRZSA-N
MW423.82 g/mol
LogP5.07
Rot. Bonds4

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

[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 44628426) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID44628426
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CC[C@@H](CNc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H17ClF3N3O2/c21-13-5-6-16-17(9-13)29-19(26-16)25-10-12-7-8-27(11-12)18(28)14-3-1-2-4-15(14)20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,25,26)/t12-/m0/s1
InChIKeyICWHPDLCXHKBAM-LBPRGKRZSA-N
XLogP5.07
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 42641843
[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 141253333
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 67043026
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 67043024
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 67043285
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
[5-methyl-2-(trifluoromethyl)phenyl]-[3-[[[7-(trifluoromethyl)quinoxalin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone
CID 143823715

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 44628426) is [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CC[C@@H](CNc2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ICWHPDLCXHKBAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-13-5-6-16-17(9-13)29-19(26-16)25-10-12-7-8-27(11-12)18(28)14-3-1-2-4-15(14)20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,25,26)/t12-/m0/s1.
What are the key properties of [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 423.82 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 44628426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).