methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate

C29H32ClF3N4O4 — CID 69009471

IUPACmethyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate
SMILESCOC(=O)CCCCCCCN(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C29H32ClF3N4O4/c1-37(17-7-5-3-4-6-8-27(38)40-2)26-19-23(15-16-34-26)41-22-12-9-20(10-13-22)35-28(39)36-21-11-14-25(30)24(18-21)29(31,32)33/h9-16,18-19H,3-8,17H2,1-2H3,(H2,35,36,39)
InChIKeyXPXQGEYYWHXJBJ-UHFFFAOYSA-N
MW593.05 g/mol
LogP8.14
Rot. Bonds13

About methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate

methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate (PubChem CID 69009471) has the molecular formula C29H32ClF3N4O4 and a molecular weight of 593.05 g/mol. Its IUPAC name is methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate.

Molecular Properties

Compound Namemethyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate
PubChem CID69009471
Molecular FormulaC29H32ClF3N4O4
Molecular Weight593.05 g/mol
Exact Mass592.21
IUPAC Namemethyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate
SMILESCOC(=O)CCCCCCCN(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C29H32ClF3N4O4/c1-37(17-7-5-3-4-6-8-27(38)40-2)26-19-23(15-16-34-26)41-22-12-9-20(10-13-22)35-28(39)36-21-11-14-25(30)24(18-21)29(31,32)33/h9-16,18-19H,3-8,17H2,1-2H3,(H2,35,36,39)
InChIKeyXPXQGEYYWHXJBJ-UHFFFAOYSA-N
XLogP8.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
CID 146580274
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide
CID 87178538
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
CID 71295721
methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate
CID 143645596
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 46213002

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate?
The IUPAC name of methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate (CID 69009471) is methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate.
What is the SMILES notation for methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate?
The canonical SMILES for methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate is COC(=O)CCCCCCCN(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate?
The InChIKey is XPXQGEYYWHXJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N4O4/c1-37(17-7-5-3-4-6-8-27(38)40-2)26-19-23(15-16-34-26)41-22-12-9-20(10-13-22)35-28(39)36-21-11-14-25(30)24(18-21)29(31,32)33/h9-16,18-19H,3-8,17H2,1-2H3,(H2,35,36,39).
What are the key properties of methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate?
methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate has a molecular weight of 593.05 g/mol, XLogP of 8.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate is sourced from PubChem (CID 69009471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).