N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C28H29F3N8O4 — CID 138695885

About N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138695885) has the molecular formula C28H29F3N8O4 and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138695885
• Molecular Formula: C28H29F3N8O4
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.23
• IUPAC Name: N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc(COCC3CCCCN3)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
• InChI: InChI=1S/C28H29F3N8O4/c29-28(30,31)16-35-23-11-18(8-10-34-23)27-37-22(15-43-27)26(41)36-21-12-39(38-24(21)25(32)40)20-6-4-17(5-7-20)13-42-14-19-3-1-2-9-33-19/h4-8,10-12,15,19,33H,1-3,9,13-14,16H2,(H2,32,40)(H,34,35)(H,36,41)
• InChIKey: LWBLPINKDQFWQR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 162.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138695885) is N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(-c2ccc(COCC3CCCCN3)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.

What is the InChIKey of N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is LWBLPINKDQFWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O4/c29-28(30,31)16-35-23-11-18(8-10-34-23)27-37-22(15-43-27)26(41)36-21-12-39(38-24(21)25(32)40)20-6-4-17(5-7-20)13-42-14-19-3-1-2-9-33-19/h4-8,10-12,15,19,33H,1-3,9,13-14,16H2,(H2,32,40)(H,34,35)(H,36,41).

What are the key properties of N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 598.59 g/mol, XLogP of 3.91, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-(piperidin-2-ylmethoxymethyl)phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138695885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).