methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate

C30H32ClF3N4O5 — CID 143645596

IUPACmethyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C30H32ClF3N4O5/c1-28(2,17-29(3,4)26(40)42-5)16-25(39)38-24-15-21(12-13-35-24)43-20-9-6-18(7-10-20)36-27(41)37-19-8-11-23(31)22(14-19)30(32,33)34/h6-15H,16-17H2,1-5H3,(H,35,38,39)(H2,36,37,41)
InChIKeyXSULVBHIKFKIAL-UHFFFAOYSA-N
MW621.06 g/mol
LogP8.13
Rot. Bonds10

About methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate

methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate (PubChem CID 143645596) has the molecular formula C30H32ClF3N4O5 and a molecular weight of 621.06 g/mol. Its IUPAC name is methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate
PubChem CID143645596
Molecular FormulaC30H32ClF3N4O5
Molecular Weight621.06 g/mol
Exact Mass620.20
IUPAC Namemethyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C30H32ClF3N4O5/c1-28(2,17-29(3,4)26(40)42-5)16-25(39)38-24-15-21(12-13-35-24)43-20-9-6-18(7-10-20)36-27(41)37-19-8-11-23(31)22(14-19)30(32,33)34/h6-15H,16-17H2,1-5H3,(H,35,38,39)(H2,36,37,41)
InChIKeyXSULVBHIKFKIAL-UHFFFAOYSA-N
XLogP8.13
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.06
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate with MolForge

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Related Compounds

1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
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
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-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate
CID 69009471
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
CID 86566578
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86567563

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate?
The IUPAC name of methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate (CID 143645596) is methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate?
The canonical SMILES for methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate is COC(=O)C(C)(C)CC(C)(C)CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate?
The InChIKey is XSULVBHIKFKIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N4O5/c1-28(2,17-29(3,4)26(40)42-5)16-25(39)38-24-15-21(12-13-35-24)43-20-9-6-18(7-10-20)36-27(41)37-19-8-11-23(31)22(14-19)30(32,33)34/h6-15H,16-17H2,1-5H3,(H,35,38,39)(H2,36,37,41).
What are the key properties of methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate?
methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate has a molecular weight of 621.06 g/mol, XLogP of 8.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate is sourced from PubChem (CID 143645596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).