methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate

C26H28F6N4O3 — CID 10076443

IUPACmethyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCN2Cc3ccccc3C2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28F6N4O3/c1-39-24(38)35-9-6-34(7-10-35)8-11-36-16-18-4-2-3-5-21(18)22(36)23(37)33-15-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h2-5,12-14,22H,6-11,15-16H2,1H3,(H,33,37)
InChIKeyIIBGLHCOCLSQRV-UHFFFAOYSA-N
MW558.52 g/mol
LogP4.28
Rot. Bonds6

About methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate

methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 10076443) has the molecular formula C26H28F6N4O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate
PubChem CID10076443
Molecular FormulaC26H28F6N4O3
Molecular Weight558.52 g/mol
Exact Mass558.21
IUPAC Namemethyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCN2Cc3ccccc3C2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28F6N4O3/c1-39-24(38)35-9-6-34(7-10-35)8-11-36-16-18-4-2-3-5-21(18)22(36)23(37)33-15-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h2-5,12-14,22H,6-11,15-16H2,1H3,(H,33,37)
InChIKeyIIBGLHCOCLSQRV-UHFFFAOYSA-N
XLogP4.28
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate (CID 10076443) is methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCN2Cc3ccccc3C2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is IIBGLHCOCLSQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N4O3/c1-39-24(38)35-9-6-34(7-10-35)8-11-36-16-18-4-2-3-5-21(18)22(36)23(37)33-15-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h2-5,12-14,22H,6-11,15-16H2,1H3,(H,33,37).
What are the key properties of methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate?
methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 558.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 10076443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).