Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C₃₄H₄₀F₄N₆O₄ — CID 156761820

About Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 156761820) has the molecular formula C₃₄H₄₀F₄N₆O₄ and a molecular weight of 672.72 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
• PubChem CID: 156761820
• Molecular Formula: C₃₄H₄₀F₄N₆O₄
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.30
• IUPAC Name: tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(NC(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C34H40F4N6O4/c1-32(2,3)48-31(46)43-17-15-33(16-18-43,42-30(45)47-20-24-7-5-4-6-8-24)21-39-28-27(35)29(41-22-40-28)44(26-13-14-26)19-23-9-11-25(12-10-23)34(36,37)38/h4-12,22,26H,13-21H2,1-3H3,(H,42,45)(H,39,40,41)
• InChIKey: NFFNYJWVUTYIIM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 156761820) is tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(NC(=O)OCc2ccccc2)CC1.

What is the InChIKey of Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?

The InChIKey is NFFNYJWVUTYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4N6O4/c1-32(2,3)48-31(46)43-17-15-33(16-18-43,42-30(45)47-20-24-7-5-4-6-8-24)21-39-28-27(35)29(41-22-40-28)44(26-13-14-26)19-23-9-11-25(12-10-23)34(36,37)38/h4-12,22,26H,13-21H2,1-3H3,(H,42,45)(H,39,40,41).

What are the key properties of Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?

Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 672.72 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 156761820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156761820 — identifiers, structure, computed properties (public domain)

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