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

C29H35F3N6O3 — CID 147744158

About 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

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 (PubChem CID 147744158) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147744158
• Molecular Formula: C29H35F3N6O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.27
• IUPAC Name: 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
• SMILES: CCOC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4cnc(C(F)(F)F)cn4)C3)o2)c1
• InChI: InChI=1S/C29H35F3N6O3/c1-2-40-28(39)36-22-10-5-9-21(14-22)24-15-35-27(41-24)37-23-11-4-3-8-20(23)13-19-7-6-12-38(18-19)26-17-33-25(16-34-26)29(30,31)32/h5,9-10,14-17,19-20,23H,2-4,6-8,11-13,18H2,1H3,(H,35,37)(H,36,39)/t19-,20+,23-/m1/s1
• InChIKey: HAXUXWSVPLNJBJ-ZRCGQRJVSA-N
• XLogP: 7.00
• TPSA: 105.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4cnc(C(F)(F)F)cn4)C3)o2)c1.

What is the InChIKey of 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?

The InChIKey is HAXUXWSVPLNJBJ-ZRCGQRJVSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-2-40-28(39)36-22-10-5-9-21(14-22)24-15-35-27(41-24)37-23-11-4-3-8-20(23)13-19-7-6-12-38(18-19)26-17-33-25(16-34-26)29(30,31)32/h5,9-10,14-17,19-20,23H,2-4,6-8,11-13,18H2,1H3,(H,35,37)(H,36,39)/t19-,20+,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 572.63 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 147744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).