4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide

C28H18ClF6N5O3 — CID 141350522

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide (PubChem CID 141350522) has the molecular formula C28H18ClF6N5O3 and a molecular weight of 621.93 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
• PubChem CID: 141350522
• Molecular Formula: C28H18ClF6N5O3
• Molecular Weight: 621.93 g/mol
• Exact Mass: 621.10
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NN=Cc3ccc(C(F)(F)F)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H18ClF6N5O3/c29-23-10-7-19(13-22(23)28(33,34)35)39-26(42)38-18-5-8-20(9-6-18)43-21-11-12-36-24(14-21)25(41)40-37-15-16-1-3-17(4-2-16)27(30,31)32/h1-15H,(H,40,41)(H2,38,39,42)
• InChIKey: MEFVVGLQUJBGFS-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.93
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide (CID 141350522) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NN=Cc3ccc(C(F)(F)F)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

The InChIKey is MEFVVGLQUJBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF6N5O3/c29-23-10-7-19(13-22(23)28(33,34)35)39-26(42)38-18-5-8-20(9-6-18)43-21-11-12-36-24(14-21)25(41)40-37-15-16-1-3-17(4-2-16)27(30,31)32/h1-15H,(H,40,41)(H2,38,39,42).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 621.93 g/mol, XLogP of 7.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 141350522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).