1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea

C28H26ClF4N3O — CID 69493378

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 69493378) has the molecular formula C28H26ClF4N3O and a molecular weight of 531.98 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• PubChem CID: 69493378
• Molecular Formula: C28H26ClF4N3O
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• SMILES: O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C28H26ClF4N3O/c29-22-8-9-25(34-16-22)27(15-17-4-2-1-3-5-17,20-12-21(28(31,32)33)14-23(30)13-20)36-26(37)35-24-11-18-6-7-19(24)10-18/h1-5,8-9,12-14,16,18-19,24H,6-7,10-11,15H2,(H2,35,36,37)/t18-,19-,24+,27+/m0/s1
• InChIKey: NBDJDENSZUZXNK-VRKYVJQVSA-N
• XLogP: 6.87
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 69493378) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The InChIKey is NBDJDENSZUZXNK-VRKYVJQVSA-N. The full InChI is InChI=1S/C28H26ClF4N3O/c29-22-8-9-25(34-16-22)27(15-17-4-2-1-3-5-17,20-12-21(28(31,32)33)14-23(30)13-20)36-26(37)35-24-11-18-6-7-19(24)10-18/h1-5,8-9,12-14,16,18-19,24H,6-7,10-11,15H2,(H2,35,36,37)/t18-,19-,24+,27+/m0/s1.

What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 531.98 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 69493378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).