[(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid

C26H30F6N6O4 — CID 146218024

About [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 146218024) has the molecular formula C26H30F6N6O4 and a molecular weight of 604.55 g/mol. Its IUPAC name is [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 146218024
• Molecular Formula: C26H30F6N6O4
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.22
• IUPAC Name: [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
• SMILES: O=C(O)N[C@@H]1CC(C(=O)NCCc2ccc(C(F)(F)F)cc2)N(c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)C1
• InChI: InChI=1S/C26H30F6N6O4/c27-25(28,29)17-3-1-15(2-4-17)5-8-33-22(40)19-11-18(34-24(41)42)13-38(19)21-12-20(35-23(36-21)26(30,31)32)37-9-6-16(14-39)7-10-37/h1-4,12,16,18-19,34,39H,5-11,13-14H2,(H,33,40)(H,41,42)/t18-,19?/m1/s1
• InChIKey: XKZWFIDPSKQUMF-MRTLOADZSA-N
• XLogP: 3.30
• TPSA: 130.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid (CID 146218024) is [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CC(C(=O)NCCc2ccc(C(F)(F)F)cc2)N(c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)C1.

What is the InChIKey of [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is XKZWFIDPSKQUMF-MRTLOADZSA-N. The full InChI is InChI=1S/C26H30F6N6O4/c27-25(28,29)17-3-1-15(2-4-17)5-8-33-22(40)19-11-18(34-24(41)42)13-38(19)21-12-20(35-23(36-21)26(30,31)32)37-9-6-16(14-39)7-10-37/h1-4,12,16,18-19,34,39H,5-11,13-14H2,(H,33,40)(H,41,42)/t18-,19?/m1/s1.

What are the key properties of [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?

[(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 604.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 146218024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).