1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

C31H25F5N2O3 — CID 22978459

IUPAC1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H25F5N2O3/c1-19(20-10-13-23(14-11-20)31(34,35)36)41-30(40)38-17-21-6-2-3-7-25(21)26-8-4-5-9-27(26)29(39)37-18-22-12-15-24(32)16-28(22)33/h2-16,19H,17-18H2,1H3,(H,37,39)(H,38,40)
InChIKeyZZKNOAVPKDUFIQ-UHFFFAOYSA-N
MW568.54 g/mol
LogP7.57
Rot. Bonds8

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

1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 22978459) has the molecular formula C31H25F5N2O3 and a molecular weight of 568.54 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID22978459
Molecular FormulaC31H25F5N2O3
Molecular Weight568.54 g/mol
Exact Mass568.18
IUPAC Name1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H25F5N2O3/c1-19(20-10-13-23(14-11-20)31(34,35)36)41-30(40)38-17-21-6-2-3-7-25(21)26-8-4-5-9-27(26)29(39)37-18-22-12-15-24(32)16-28(22)33/h2-16,19H,17-18H2,1H3,(H,37,39)(H,38,40)
InChIKeyZZKNOAVPKDUFIQ-UHFFFAOYSA-N
XLogP7.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (CID 22978459) is 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is CC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is ZZKNOAVPKDUFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N2O3/c1-19(20-10-13-23(14-11-20)31(34,35)36)41-30(40)38-17-21-6-2-3-7-25(21)26-8-4-5-9-27(26)29(39)37-18-22-12-15-24(32)16-28(22)33/h2-16,19H,17-18H2,1H3,(H,37,39)(H,38,40).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 568.54 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).