tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate

C31H40F3N7O3 — CID 145433551

About tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate (PubChem CID 145433551) has the molecular formula C31H40F3N7O3 and a molecular weight of 615.70 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate
• PubChem CID: 145433551
• Molecular Formula: C31H40F3N7O3
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.31
• IUPAC Name: tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C31H40F3N7O3/c1-30(2,3)44-29(43)37-15-11-22-12-17-40(18-13-22)25-19-26(39-28(38-25)31(32,33)34)41-16-4-5-24(41)27(42)36-14-10-21-6-8-23(20-35)9-7-21/h6-9,19,22,24H,4-5,10-18H2,1-3H3,(H,36,42)(H,37,43)/t24-/m0/s1
• InChIKey: FRPNYQRCBBGVMK-DEOSSOPVSA-N
• XLogP: 4.83
• TPSA: 123.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate (CID 145433551) is tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate?

The InChIKey is FRPNYQRCBBGVMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H40F3N7O3/c1-30(2,3)44-29(43)37-15-11-22-12-17-40(18-13-22)25-19-26(39-28(38-25)31(32,33)34)41-16-4-5-24(41)27(42)36-14-10-21-6-8-23(20-35)9-7-21/h6-9,19,22,24H,4-5,10-18H2,1-3H3,(H,36,42)(H,37,43)/t24-/m0/s1.

What are the key properties of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate?

tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 615.70 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 145433551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).