methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

C29H26F9NO3 — CID 11541751

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C29H26F9NO3/c1-4-5-17-6-9-25(41-2)24(12-17)23-8-7-20(27(30,31)32)13-19(23)16-39(26(40)42-3)15-18-10-21(28(33,34)35)14-22(11-18)29(36,37)38/h6-14H,4-5,15-16H2,1-3H3
InChIKeyPLFTUTYIBVOTOY-UHFFFAOYSA-N
MW607.51 g/mol
LogP9.14
Rot. Bonds8

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11541751) has the molecular formula C29H26F9NO3 and a molecular weight of 607.51 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11541751
Molecular FormulaC29H26F9NO3
Molecular Weight607.51 g/mol
Exact Mass607.18
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C29H26F9NO3/c1-4-5-17-6-9-25(41-2)24(12-17)23-8-7-20(27(30,31)32)13-19(23)16-39(26(40)42-3)15-18-10-21(28(33,34)35)14-22(11-18)29(36,37)38/h6-14H,4-5,15-16H2,1-3H3
InChIKeyPLFTUTYIBVOTOY-UHFFFAOYSA-N
XLogP9.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11541751) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is CCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is PLFTUTYIBVOTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F9NO3/c1-4-5-17-6-9-25(41-2)24(12-17)23-8-7-20(27(30,31)32)13-19(23)16-39(26(40)42-3)15-18-10-21(28(33,34)35)14-22(11-18)29(36,37)38/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 607.51 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11541751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).