methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

C29H25F10NO3 — CID 11700119

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC
InChIInChI=1S/C29H25F10NO3/c1-15(2)22-11-23(25(42-3)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)14-40(26(41)43-4)13-16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-12,15H,13-14H2,1-4H3
InChIKeyFGKHLSWPVWXFAR-UHFFFAOYSA-N
MW625.50 g/mol
LogP9.45
Rot. Bonds7

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11700119) has the molecular formula C29H25F10NO3 and a molecular weight of 625.50 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11700119
Molecular FormulaC29H25F10NO3
Molecular Weight625.50 g/mol
Exact Mass625.17
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC
InChIInChI=1S/C29H25F10NO3/c1-15(2)22-11-23(25(42-3)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)14-40(26(41)43-4)13-16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-12,15H,13-14H2,1-4H3
InChIKeyFGKHLSWPVWXFAR-UHFFFAOYSA-N
XLogP9.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.50
LogP ≤ 59.45
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-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11700119) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is FGKHLSWPVWXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F10NO3/c1-15(2)22-11-23(25(42-3)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)14-40(26(41)43-4)13-16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-12,15H,13-14H2,1-4H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 625.50 g/mol, XLogP of 9.45, 7 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-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11700119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).