(4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate

C32H28ClF4N5O5 — CID 167261940

About (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate

(4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate (PubChem CID 167261940) has the molecular formula C32H28ClF4N5O5 and a molecular weight of 674.05 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 167261940
• Molecular Formula: C32H28ClF4N5O5
• Molecular Weight: 674.05 g/mol
• Exact Mass: 673.17
• IUPAC Name: (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate
• SMILES: Cc1ccc(COC(=O)N(C)CCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)ccn2)cc1
• InChI: InChI=1S/C32H28ClF4N5O5/c1-19-3-5-20(6-4-19)18-46-31(45)42(2)14-13-39-29(43)28-17-23(11-12-38-28)47-22-8-10-27(26(34)16-22)41-30(44)40-21-7-9-25(33)24(15-21)32(35,36)37/h3-12,15-17H,13-14,18H2,1-2H3,(H,39,43)(H2,40,41,44)
• InChIKey: SJOSXCDPDLLBCP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.05
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate (CID 167261940) is (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate is Cc1ccc(COC(=O)N(C)CCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)ccn2)cc1.

What is the InChIKey of (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is SJOSXCDPDLLBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4N5O5/c1-19-3-5-20(6-4-19)18-46-31(45)42(2)14-13-39-29(43)28-17-23(11-12-38-28)47-22-8-10-27(26(34)16-22)41-30(44)40-21-7-9-25(33)24(15-21)32(35,36)37/h3-12,15-17H,13-14,18H2,1-2H3,(H,39,43)(H2,40,41,44).

What are the key properties of (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate?

(4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 674.05 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167261940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).