4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide

C41H52ClF3N6O10 — CID 155148475

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide (PubChem CID 155148475) has the molecular formula C41H52ClF3N6O10 and a molecular weight of 881.35 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide
• PubChem CID: 155148475
• Molecular Formula: C41H52ClF3N6O10
• Molecular Weight: 881.35 g/mol
• Exact Mass: 880.34
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)C(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C41H52ClF3N6O10/c1-40(2,3)36(38(55)51-15-11-29(52)26-51)50-35(53)12-16-57-18-20-59-22-23-60-21-19-58-17-14-47-37(54)34-25-31(10-13-46-34)61-30-7-4-27(5-8-30)48-39(56)49-28-6-9-33(42)32(24-28)41(43,44)45/h4-10,13,24-25,29,36,52H,11-12,14-23,26H2,1-3H3,(H,47,54)(H,50,53)(H2,48,49,56)/t29-,36+/m1/s1
• InChIKey: JHSGKGFPCXDQLG-ZADIWHOSSA-N
• XLogP: 5.50
• TPSA: 198.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.35
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide (CID 155148475) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide is CC(C)(C)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)C(=O)N1CC[C@@H](O)C1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide?

The InChIKey is JHSGKGFPCXDQLG-ZADIWHOSSA-N. The full InChI is InChI=1S/C41H52ClF3N6O10/c1-40(2,3)36(38(55)51-15-11-29(52)26-51)50-35(53)12-16-57-18-20-59-22-23-60-21-19-58-17-14-47-37(54)34-25-31(10-13-46-34)61-30-7-4-27(5-8-30)48-39(56)49-28-6-9-33(42)32(24-28)41(43,44)45/h4-10,13,24-25,29,36,52H,11-12,14-23,26H2,1-3H3,(H,47,54)(H,50,53)(H2,48,49,56)/t29-,36+/m1/s1.

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide has a molecular weight of 881.35 g/mol, XLogP of 5.50, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 155148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).