4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide

C28H28ClF3N4O3 — CID 58674582

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 58674582) has the molecular formula C28H28ClF3N4O3 and a molecular weight of 561.00 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
• PubChem CID: 58674582
• Molecular Formula: C28H28ClF3N4O3
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
• SMILES: O=C(CCc1ccc(Oc2ccnc(C(=O)NCCN3CCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H28ClF3N4O3/c29-24-9-6-20(17-23(24)28(30,31)32)35-26(37)10-5-19-3-7-21(8-4-19)39-22-11-12-33-25(18-22)27(38)34-13-16-36-14-1-2-15-36/h3-4,6-9,11-12,17-18H,1-2,5,10,13-16H2,(H,34,38)(H,35,37)
• InChIKey: MWSIQOHBSIJPRQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (CID 58674582) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is O=C(CCc1ccc(Oc2ccnc(C(=O)NCCN3CCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?

The InChIKey is MWSIQOHBSIJPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O3/c29-24-9-6-20(17-23(24)28(30,31)32)35-26(37)10-5-19-3-7-21(8-4-19)39-22-11-12-33-25(18-22)27(38)34-13-16-36-14-1-2-15-36/h3-4,6-9,11-12,17-18H,1-2,5,10,13-16H2,(H,34,38)(H,35,37).

What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 561.00 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58674582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).