[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C21H20F3N3O3 — CID 67090515

IUPAC[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCCC[C@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)30-17-10-3-1-8-15(17)19(28)27-12-6-5-7-14(27)13-25-20-26-16-9-2-4-11-18(16)29-20/h1-4,8-11,14H,5-7,12-13H2,(H,25,26)/t14-/m0/s1
InChIKeyPLWDGPULNWGSOP-AWEZNQCLSA-N
MW419.40 g/mol
LogP4.83
Rot. Bonds5

About [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 67090515) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID67090515
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCCC[C@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)30-17-10-3-1-8-15(17)19(28)27-12-6-5-7-14(27)13-25-20-26-16-9-2-4-11-18(16)29-20/h1-4,8-11,14H,5-7,12-13H2,(H,25,26)/t14-/m0/s1
InChIKeyPLWDGPULNWGSOP-AWEZNQCLSA-N
XLogP4.83
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 10298609
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
N-cyclopropyl-4-[[1-[2-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]methoxy]benzamide
CID 163339566
tert-butyl (2R)-2-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97173629
[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 149409707
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 131737159
[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[2-[3-(dimethylamino)propoxy]phenyl]methanone
CID 10227845
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 67090515) is [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCCC[C@H]1CNc1nc2ccccc2o1.
What is the InChIKey of [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is PLWDGPULNWGSOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)30-17-10-3-1-8-15(17)19(28)27-12-6-5-7-14(27)13-25-20-26-16-9-2-4-11-18(16)29-20/h1-4,8-11,14H,5-7,12-13H2,(H,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 419.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 67090515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).