1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

C31H28F3N3O3 — CID 22978457

IUPAC1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C31H28F3N3O3/c1-21(24-12-6-7-16-28(24)31(32,33)34)40-30(39)37-20-22-10-2-3-13-25(22)26-14-4-5-15-27(26)29(38)36-19-17-23-11-8-9-18-35-23/h2-16,18,21H,17,19-20H2,1H3,(H,36,38)(H,37,39)
InChIKeyUAQBEBLAFVNCAN-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.73
Rot. Bonds9

About 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 22978457) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID22978457
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C31H28F3N3O3/c1-21(24-12-6-7-16-28(24)31(32,33)34)40-30(39)37-20-22-10-2-3-13-25(22)26-14-4-5-15-27(26)29(38)36-19-17-23-11-8-9-18-35-23/h2-16,18,21H,17,19-20H2,1H3,(H,36,38)(H,37,39)
InChIKeyUAQBEBLAFVNCAN-UHFFFAOYSA-N
XLogP6.73
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 22978457) is 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is CC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is UAQBEBLAFVNCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-21(24-12-6-7-16-28(24)31(32,33)34)40-30(39)37-20-22-10-2-3-13-25(22)26-14-4-5-15-27(26)29(38)36-19-17-23-11-8-9-18-35-23/h2-16,18,21H,17,19-20H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).