ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate

C29H36F3N3O3 — CID 58907085

IUPACethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
SMILESCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C29H36F3N3O3/c1-7-15-35(18-21-9-14-26(20(3)16-21)38-28(4,5)27(36)37-8-2)19-24-17-25(33-34(24)6)22-10-12-23(13-11-22)29(30,31)32/h9-14,16-17H,7-8,15,18-19H2,1-6H3
InChIKeyXTPLTNIFHZWQFU-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.55
Rot. Bonds11

About ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate (PubChem CID 58907085) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
PubChem CID58907085
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
SMILESCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C29H36F3N3O3/c1-7-15-35(18-21-9-14-26(20(3)16-21)38-28(4,5)27(36)37-8-2)19-24-17-25(33-34(24)6)22-10-12-23(13-11-22)29(30,31)32/h9-14,16-17H,7-8,15,18-19H2,1-6H3
InChIKeyXTPLTNIFHZWQFU-UHFFFAOYSA-N
XLogP6.55
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate (CID 58907085) is ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate is CCCN(Cc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate?
The InChIKey is XTPLTNIFHZWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-7-15-35(18-21-9-14-26(20(3)16-21)38-28(4,5)27(36)37-8-2)19-24-17-25(33-34(24)6)22-10-12-23(13-11-22)29(30,31)32/h9-14,16-17H,7-8,15,18-19H2,1-6H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate has a molecular weight of 531.62 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate is sourced from PubChem (CID 58907085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).