1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

C32H28F4N2O3 — CID 57789807

IUPAC1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC1=CC(=C(C=C1)CNC(=O)C2=CC=CC=C2C3=CC=CC=C3CNC(=O)OC(C)C4=CC=C(C=C4)C(F)(F)F)F
InChIInChI=1S/C32H28F4N2O3/c1-20-11-12-24(29(33)17-20)19-37-30(39)28-10-6-5-9-27(28)26-8-4-3-7-23(26)18-38-31(40)41-21(2)22-13-15-25(16-14-22)32(34,35)36/h3-17,21H,18-19H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyMLJSQYUGNBVPPF-UHFFFAOYSA-N
MW564.60 g/mol
LogP7.10
Rot. Bonds9

About 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 57789807) has the molecular formula C32H28F4N2O3 and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID57789807
Molecular FormulaC32H28F4N2O3
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC1=CC(=C(C=C1)CNC(=O)C2=CC=CC=C2C3=CC=CC=C3CNC(=O)OC(C)C4=CC=C(C=C4)C(F)(F)F)F
InChIInChI=1S/C32H28F4N2O3/c1-20-11-12-24(29(33)17-20)19-37-30(39)28-10-6-5-9-27(28)26-8-4-3-7-23(26)18-38-31(40)41-21(2)22-13-15-25(16-14-22)32(34,35)36/h3-17,21H,18-19H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyMLJSQYUGNBVPPF-UHFFFAOYSA-N
XLogP7.10
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity847

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (CID 57789807) is 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is CC1=CC(=C(C=C1)CNC(=O)C2=CC=CC=C2C3=CC=CC=C3CNC(=O)OC(C)C4=CC=C(C=C4)C(F)(F)F)F.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is MLJSQYUGNBVPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N2O3/c1-20-11-12-24(29(33)17-20)19-37-30(39)28-10-6-5-9-27(28)26-8-4-3-7-23(26)18-38-31(40)41-21(2)22-13-15-25(16-14-22)32(34,35)36/h3-17,21H,18-19H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 564.60 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 57789807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).