3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea

C31H25ClF4N4O2 — CID 58921463

About 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea

3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea (PubChem CID 58921463) has the molecular formula C31H25ClF4N4O2 and a molecular weight of 597.01 g/mol. Its IUPAC name is 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea.

Molecular Properties

• Compound Name: 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
• PubChem CID: 58921463
• Molecular Formula: C31H25ClF4N4O2
• Molecular Weight: 597.01 g/mol
• Exact Mass: 596.16
• IUPAC Name: 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
• SMILES: N#CCCN(C(=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccccc1
• InChI: InChI=1S/C31H25ClF4N4O2/c32-24-15-16-27(38-21-24)30(20-22-9-3-1-4-10-22,23-11-7-14-26(19-23)42-31(35,36)28(33)34)39-29(41)40(18-8-17-37)25-12-5-2-6-13-25/h1-7,9-16,19,21,28H,8,18,20H2,(H,39,41)/t30-/m0/s1
• InChIKey: NQJQKKFDBAHVPZ-PMERELPUSA-N
• XLogP: 7.59
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.01
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?

The IUPAC name of 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea (CID 58921463) is 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea.

What is the SMILES notation for 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?

The canonical SMILES for 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea is N#CCCN(C(=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccccc1.

What is the InChIKey of 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?

The InChIKey is NQJQKKFDBAHVPZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H25ClF4N4O2/c32-24-15-16-27(38-21-24)30(20-22-9-3-1-4-10-22,23-11-7-14-26(19-23)42-31(35,36)28(33)34)39-29(41)40(18-8-17-37)25-12-5-2-6-13-25/h1-7,9-16,19,21,28H,8,18,20H2,(H,39,41)/t30-/m0/s1.

What are the key properties of 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?

3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea has a molecular weight of 597.01 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea is sourced from PubChem (CID 58921463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).