(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C26H31F6N5O2 — CID 146217585

About (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146217585) has the molecular formula C26H31F6N5O2 and a molecular weight of 559.56 g/mol. Its IUPAC name is (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146217585
• Molecular Formula: C26H31F6N5O2
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(N2CCC(CCO)CC2)nc(C(F)(F)F)n1
• InChI: InChI=1S/C26H31F6N5O2/c27-25(28,29)19-5-3-17(4-6-19)7-11-33-23(39)20-2-1-12-37(20)22-16-21(34-24(35-22)26(30,31)32)36-13-8-18(9-14-36)10-15-38/h3-6,16,18,20,38H,1-2,7-15H2,(H,33,39)/t20-/m0/s1
• InChIKey: SFDWUZRIRVLVJD-FQEVSTJZSA-N
• XLogP: 4.44
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146217585) is (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(N2CCC(CCO)CC2)nc(C(F)(F)F)n1.

What is the InChIKey of (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SFDWUZRIRVLVJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31F6N5O2/c27-25(28,29)19-5-3-17(4-6-19)7-11-33-23(39)20-2-1-12-37(20)22-16-21(34-24(35-22)26(30,31)32)36-13-8-18(9-14-36)10-15-38/h3-6,16,18,20,38H,1-2,7-15H2,(H,33,39)/t20-/m0/s1.

What are the key properties of (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).