1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

C31H30F5N5O3 — CID 98441469

About 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 98441469) has the molecular formula C31H30F5N5O3 and a molecular weight of 615.60 g/mol. Its IUPAC name is 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 98441469
• Molecular Formula: C31H30F5N5O3
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.23
• IUPAC Name: 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1F
• InChI: InChI=1S/C31H30F5N5O3/c32-25-7-3-1-5-23(25)27-19-28(24-6-2-4-8-26(24)33)41(38-27)29(42)20-40(14-13-39-15-17-44-18-16-39)30(43)37-22-11-9-21(10-12-22)31(34,35)36/h1-12,28H,13-20H2,(H,37,43)/t28-/m0/s1
• InChIKey: IVURXNFFFIMJRY-NDEPHWFRSA-N
• XLogP: 5.53
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 98441469) is 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1F.

What is the InChIKey of 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is IVURXNFFFIMJRY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30F5N5O3/c32-25-7-3-1-5-23(25)27-19-28(24-6-2-4-8-26(24)33)41(38-27)29(42)20-40(14-13-39-15-17-44-18-16-39)30(43)37-22-11-9-21(10-12-22)31(34,35)36/h1-12,28H,13-20H2,(H,37,43)/t28-/m0/s1.

What are the key properties of 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 615.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98441469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).