N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

C27H32F3N7O2 — CID 78043382

IUPACN-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)cn4)C3)o2)c1
InChIInChI=1S/C27H32F3N7O2/c1-31-25(38)18-7-4-6-17(12-18)22-13-34-26(39-22)36-21-10-3-2-9-20(21)35-19-8-5-11-37(16-19)24-15-32-23(14-33-24)27(28,29)30/h4,6-7,12-15,19-21,35H,2-3,5,8-11,16H2,1H3,(H,31,38)(H,34,36)
InChIKeyOIYHAPMILWIDEG-UHFFFAOYSA-N
MW543.59 g/mol
LogP4.49
Rot. Bonds7

About N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 78043382) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
PubChem CID78043382
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC NameN-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)cn4)C3)o2)c1
InChIInChI=1S/C27H32F3N7O2/c1-31-25(38)18-7-4-6-17(12-18)22-13-34-26(39-22)36-21-10-3-2-9-20(21)35-19-8-5-11-37(16-19)24-15-32-23(14-33-24)27(28,29)30/h4,6-7,12-15,19-21,35H,2-3,5,8-11,16H2,1H3,(H,31,38)(H,34,36)
InChIKeyOIYHAPMILWIDEG-UHFFFAOYSA-N
XLogP4.49
TPSA108.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123933591
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
ethyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 147744158
3-[2-[[2-[[1-(3,4-difluorophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043291
3-[2-[[2-[[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123181344
trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233149
2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 78041519
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
ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 71233178
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 N-[3-[2-[[(1R)-2-[[(3S)-1-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 144513411

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The IUPAC name of 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) is N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is CNC(=O)c1cccc(-c2cnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)cn4)C3)o2)c1.
What is the InChIKey of N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The InChIKey is OIYHAPMILWIDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-31-25(38)18-7-4-6-17(12-18)22-13-34-26(39-22)36-21-10-3-2-9-20(21)35-19-8-5-11-37(16-19)24-15-32-23(14-33-24)27(28,29)30/h4,6-7,12-15,19-21,35H,2-3,5,8-11,16H2,1H3,(H,31,38)(H,34,36).
What are the key properties of N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 543.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 78043382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).