1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C26H31F3N4O3 — CID 154971351

About 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 154971351) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 154971351
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)[C@@H]1COCCN1c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H31F3N4O3/c1-17(2)23-16-36-15-14-32(23)20-9-11-21(12-10-20)33-13-3-4-22(24(33)34)31-25(35)30-19-7-5-18(6-8-19)26(27,28)29/h5-12,17,22-23H,3-4,13-16H2,1-2H3,(H2,30,31,35)/t22-,23+/m1/s1
• InChIKey: MTSZYFAAOOEHEK-PKTZIBPZSA-N
• XLogP: 4.88
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 154971351) is 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)[C@@H]1COCCN1c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1.

What is the InChIKey of 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is MTSZYFAAOOEHEK-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-17(2)23-16-36-15-14-32(23)20-9-11-21(12-10-20)33-13-3-4-22(24(33)34)31-25(35)30-19-7-5-18(6-8-19)26(27,28)29/h5-12,17,22-23H,3-4,13-16H2,1-2H3,(H2,30,31,35)/t22-,23+/m1/s1.

What are the key properties of 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 504.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154971351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).