1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

C31H28F3N3O3 — CID 22978458

IUPAC1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N3O3/c1-21(22-10-8-11-24(19-22)31(32,33)34)40-30(39)37-20-23-9-2-3-13-26(23)27-14-4-5-15-28(27)29(38)36-18-16-25-12-6-7-17-35-25/h2-15,17,19,21H,16,18,20H2,1H3,(H,36,38)(H,37,39)
InChIKeyNQOQZLYZFNPNCC-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.73
Rot. Bonds9

About 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 22978458) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID22978458
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N3O3/c1-21(22-10-8-11-24(19-22)31(32,33)34)40-30(39)37-20-23-9-2-3-13-26(23)27-14-4-5-15-28(27)29(38)36-18-16-25-12-6-7-17-35-25/h2-15,17,19,21H,16,18,20H2,1H3,(H,36,38)(H,37,39)
InChIKeyNQOQZLYZFNPNCC-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-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 22978458) is 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is CC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is NQOQZLYZFNPNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-21(22-10-8-11-24(19-22)31(32,33)34)40-30(39)37-20-23-9-2-3-13-26(23)27-14-4-5-15-28(27)29(38)36-18-16-25-12-6-7-17-35-25/h2-15,17,19,21H,16,18,20H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
1-[3-(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-[3-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).