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

C29H34F3N7O2 — CID 123933591

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

N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 123933591) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• PubChem CID: 123933591
• Molecular Formula: C29H34F3N7O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.27
• IUPAC Name: N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• SMILES: O=C(NC1CC1)c1cccc(-c2cnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)nc4)C3)o2)c1
• InChI: InChI=1S/C29H34F3N7O2/c30-29(31,32)27-33-14-22(15-34-27)39-12-4-7-21(17-39)36-23-8-1-2-9-24(23)38-28-35-16-25(41-28)18-5-3-6-19(13-18)26(40)37-20-10-11-20/h3,5-6,13-16,20-21,23-24,36H,1-2,4,7-12,17H2,(H,35,38)(H,37,40)
• InChIKey: ZUTNYQDTWOXASN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 108.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The IUPAC name of 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) is N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The canonical SMILES for N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is O=C(NC1CC1)c1cccc(-c2cnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)nc4)C3)o2)c1.

What is the InChIKey of N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The InChIKey is ZUTNYQDTWOXASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c30-29(31,32)27-33-14-22(15-34-27)39-12-4-7-21(17-39)36-23-8-1-2-9-24(23)38-28-35-16-25(41-28)18-5-3-6-19(13-18)26(40)37-20-10-11-20/h3,5-6,13-16,20-21,23-24,36H,1-2,4,7-12,17H2,(H,35,38)(H,37,40).

What are the key properties of N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 569.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 123933591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).