methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate

C28H26F6N2O5 — CID 145030967

IUPACmethyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate
SMILESCOC(=O)Oc1c(C)c(C)nc(C)c1CCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F6N2O5/c1-16-17(2)35-18(3)23(24(16)40-26(38)39-4)13-14-36(15-19-5-11-22(12-6-19)41-28(32,33)34)25(37)20-7-9-21(10-8-20)27(29,30)31/h5-12H,13-15H2,1-4H3
InChIKeyGAGCULLBNFBJOE-UHFFFAOYSA-N
MW584.51 g/mol
LogP6.95
Rot. Bonds8

About methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate

methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate (PubChem CID 145030967) has the molecular formula C28H26F6N2O5 and a molecular weight of 584.51 g/mol. Its IUPAC name is methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate.

Molecular Properties

Compound Namemethyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate
PubChem CID145030967
Molecular FormulaC28H26F6N2O5
Molecular Weight584.51 g/mol
Exact Mass584.17
IUPAC Namemethyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate
SMILESCOC(=O)Oc1c(C)c(C)nc(C)c1CCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F6N2O5/c1-16-17(2)35-18(3)23(24(16)40-26(38)39-4)13-14-36(15-19-5-11-22(12-6-19)41-28(32,33)34)25(37)20-7-9-21(10-8-20)27(29,30)31/h5-12H,13-15H2,1-4H3
InChIKeyGAGCULLBNFBJOE-UHFFFAOYSA-N
XLogP6.95
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate with MolForge

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 42773961
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 110287984
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N,N-bis[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 89022612
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
N-(2-hydroxyethyl)-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 43573749
4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
CID 42637599
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938

Frequently Asked Questions

What is the IUPAC name of methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate?
The IUPAC name of methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate (CID 145030967) is methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate.
What is the SMILES notation for methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate?
The canonical SMILES for methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate is COC(=O)Oc1c(C)c(C)nc(C)c1CCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate?
The InChIKey is GAGCULLBNFBJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O5/c1-16-17(2)35-18(3)23(24(16)40-26(38)39-4)13-14-36(15-19-5-11-22(12-6-19)41-28(32,33)34)25(37)20-7-9-21(10-8-20)27(29,30)31/h5-12H,13-15H2,1-4H3.
What are the key properties of methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate?
methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate has a molecular weight of 584.51 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2,3,6-trimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-pyridinyl] carbonate is sourced from PubChem (CID 145030967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).