4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine

C36H39F3N4O3 — CID 157039255

About 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine

4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 157039255) has the molecular formula C36H39F3N4O3 and a molecular weight of 632.73 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
• PubChem CID: 157039255
• Molecular Formula: C36H39F3N4O3
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.30
• IUPAC Name: 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
• SMILES: FC(F)(F)c1ncncc1N1CC[C@@H](CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)C2)C1
• InChI: InChI=1S/C36H39F3N4O3/c37-36(38,39)35-31(18-40-26-41-35)43-17-16-30(20-43)19-42-21-32(44-23-27-10-4-1-5-11-27)34(46-25-29-14-8-3-9-15-29)33(22-42)45-24-28-12-6-2-7-13-28/h1-15,18,26,30,32-34H,16-17,19-25H2/t30-,32-,33-/m0/s1
• InChIKey: NKIBNPPKUNFTFU-RGRQWMLTSA-N
• XLogP: 6.39
• TPSA: 59.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine?

The IUPAC name of 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine (CID 157039255) is 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine.

What is the SMILES notation for 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine?

The canonical SMILES for 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine is FC(F)(F)c1ncncc1N1CC[C@@H](CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)C2)C1.

What is the InChIKey of 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine?

The InChIKey is NKIBNPPKUNFTFU-RGRQWMLTSA-N. The full InChI is InChI=1S/C36H39F3N4O3/c37-36(38,39)35-31(18-40-26-41-35)43-17-16-30(20-43)19-42-21-32(44-23-27-10-4-1-5-11-27)34(46-25-29-14-8-3-9-15-29)33(22-42)45-24-28-12-6-2-7-13-28/h1-15,18,26,30,32-34H,16-17,19-25H2/t30-,32-,33-/m0/s1.

What are the key properties of 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine?

4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 632.73 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 157039255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).