methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate

C28H32F3N5O3 — CID 123166274

IUPACmethyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N(c3ccc(C(F)(F)F)nc3)[C@H]3CCCNC3)o2)c1
InChIInChI=1S/C28H32F3N5O3/c1-38-26(37)19-7-4-6-18(14-19)24-17-34-27(39-24)35-22-9-2-3-10-23(22)36(20-8-5-13-32-15-20)21-11-12-25(33-16-21)28(29,30)31/h4,6-7,11-12,14,16-17,20,22-23,32H,2-3,5,8-10,13,15H2,1H3,(H,34,35)/t20-,22+,23+/m0/s1
InChIKeyUXEHEVVLDZZWSQ-MDNUFGMLSA-N
MW543.59 g/mol
LogP5.52
Rot. Bonds7

About methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate

methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate (PubChem CID 123166274) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate
PubChem CID123166274
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Namemethyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N(c3ccc(C(F)(F)F)nc3)[C@H]3CCCNC3)o2)c1
InChIInChI=1S/C28H32F3N5O3/c1-38-26(37)19-7-4-6-18(14-19)24-17-34-27(39-24)35-22-9-2-3-10-23(22)36(20-8-5-13-32-15-20)21-11-12-25(33-16-21)28(29,30)31/h4,6-7,11-12,14,16-17,20,22-23,32H,2-3,5,8-10,13,15H2,1H3,(H,34,35)/t20-,22+,23+/m0/s1
InChIKeyUXEHEVVLDZZWSQ-MDNUFGMLSA-N
XLogP5.52
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]benzoate
CID 139441273
methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 71233391
N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043382
methyl 3-(2-anilino-1,3-oxazol-5-yl)benzoate
CID 139441240
N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 159189875
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
CID 59424798
tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate
CID 123688151
1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
CID 123540900
N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 71233144
benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate
CID 123519044
methyl 3-[[ethyl(piperidin-3-yl)amino]methyl]benzoate
CID 63636262
3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 162111209

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate (CID 123166274) is methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate is COC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N(c3ccc(C(F)(F)F)nc3)[C@H]3CCCNC3)o2)c1.
What is the InChIKey of methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate?
The InChIKey is UXEHEVVLDZZWSQ-MDNUFGMLSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-38-26(37)19-7-4-6-18(14-19)24-17-34-27(39-24)35-22-9-2-3-10-23(22)36(20-8-5-13-32-15-20)21-11-12-25(33-16-21)28(29,30)31/h4,6-7,11-12,14,16-17,20,22-23,32H,2-3,5,8-10,13,15H2,1H3,(H,34,35)/t20-,22+,23+/m0/s1.
What are the key properties of methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate?
methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate has a molecular weight of 543.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(1R,2R)-2-[[(3S)-piperidin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzoate is sourced from PubChem (CID 123166274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).