tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate

C27H31ClF3N5O3 — CID 146561883

About tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate (PubChem CID 146561883) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate
• PubChem CID: 146561883
• Molecular Formula: C27H31ClF3N5O3
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.21
• IUPAC Name: tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(CCOc2c(Cl)ncnc2-c2cnn(-c3ccccc3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H31ClF3N5O3/c1-26(2,3)39-25(37)35-19-10-8-17(9-11-19)12-13-38-23-22(32-16-33-24(23)28)18-14-34-36(15-18)21-7-5-4-6-20(21)27(29,30)31/h4-7,14-17,19H,8-13H2,1-3H3,(H,35,37)
• InChIKey: ABEFLQVOWFHLQG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate (CID 146561883) is tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCOc2c(Cl)ncnc2-c2cnn(-c3ccccc3C(F)(F)F)c2)CC1.

What is the InChIKey of tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate?

The InChIKey is ABEFLQVOWFHLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O3/c1-26(2,3)39-25(37)35-19-10-8-17(9-11-19)12-13-38-23-22(32-16-33-24(23)28)18-14-34-36(15-18)21-7-5-4-6-20(21)27(29,30)31/h4-7,14-17,19H,8-13H2,1-3H3,(H,35,37).

What are the key properties of tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate?

tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate has a molecular weight of 566.02 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate is sourced from PubChem (CID 146561883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).