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

C29H28ClF4N3O2 — CID 16740040

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea (PubChem CID 16740040) has the molecular formula C29H28ClF4N3O2 and a molecular weight of 562.01 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea
• PubChem CID: 16740040
• Molecular Formula: C29H28ClF4N3O2
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.18
• IUPAC Name: 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea
• SMILES: O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C29H28ClF4N3O2/c30-22-11-12-25(35-17-22)28(16-18-5-2-1-3-6-18,37-27(38)36-24-14-19-9-10-20(24)13-19)21-7-4-8-23(15-21)39-29(33,34)26(31)32/h1-8,11-12,15,17,19-20,24,26H,9-10,13-14,16H2,(H2,36,37,38)/t19-,20+,24+,28+/m0/s1
• InChIKey: UEZCKTCRGMSIJJ-CCLQIUPMSA-N
• XLogP: 6.95
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea (CID 16740040) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea.

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

The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea is O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

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

The InChIKey is UEZCKTCRGMSIJJ-CCLQIUPMSA-N. The full InChI is InChI=1S/C29H28ClF4N3O2/c30-22-11-12-25(35-17-22)28(16-18-5-2-1-3-6-18,37-27(38)36-24-14-19-9-10-20(24)13-19)21-7-4-8-23(15-21)39-29(33,34)26(31)32/h1-8,11-12,15,17,19-20,24,26H,9-10,13-14,16H2,(H2,36,37,38)/t19-,20+,24+,28+/m0/s1.

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea has a molecular weight of 562.01 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 16740040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).