3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid

C32H42F6N8O4 — CID 145433454

About 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid

3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid (PubChem CID 145433454) has the molecular formula C32H42F6N8O4 and a molecular weight of 716.73 g/mol. Its IUPAC name is 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid
• PubChem CID: 145433454
• Molecular Formula: C32H42F6N8O4
• Molecular Weight: 716.73 g/mol
• Exact Mass: 716.32
• IUPAC Name: 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid
• SMILES: CN(C)[C@@H]1C[C@@H](C(=O)NCCc2ccc(C(F)(F)F)cc2)N(c2cc(N3CCC(CCNC(=O)NCCC(=O)O)CC3)nc(C(F)(F)F)n2)C1
• InChI: InChI=1S/C32H42F6N8O4/c1-44(2)23-17-24(28(49)39-12-7-20-3-5-22(6-4-20)31(33,34)35)46(19-23)26-18-25(42-29(43-26)32(36,37)38)45-15-10-21(11-16-45)8-13-40-30(50)41-14-9-27(47)48/h3-6,18,21,23-24H,7-17,19H2,1-2H3,(H,39,49)(H,47,48)(H2,40,41,50)/t23-,24+/m1/s1
• InChIKey: XEIABHIJXSQQPG-RPWUZVMVSA-N
• XLogP: 3.76
• TPSA: 143.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid?

The IUPAC name of 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid (CID 145433454) is 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid.

What is the SMILES notation for 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid?

The canonical SMILES for 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid is CN(C)[C@@H]1C[C@@H](C(=O)NCCc2ccc(C(F)(F)F)cc2)N(c2cc(N3CCC(CCNC(=O)NCCC(=O)O)CC3)nc(C(F)(F)F)n2)C1.

What is the InChIKey of 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid?

The InChIKey is XEIABHIJXSQQPG-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H42F6N8O4/c1-44(2)23-17-24(28(49)39-12-7-20-3-5-22(6-4-20)31(33,34)35)46(19-23)26-18-25(42-29(43-26)32(36,37)38)45-15-10-21(11-16-45)8-13-40-30(50)41-14-9-27(47)48/h3-6,18,21,23-24H,7-17,19H2,1-2H3,(H,39,49)(H,47,48)(H2,40,41,50)/t23-,24+/m1/s1.

What are the key properties of 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid?

3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid has a molecular weight of 716.73 g/mol, XLogP of 3.76, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[6-[(2S,4R)-4-(dimethylamino)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 145433454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).