tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate

C25H22ClF9N2O3 — CID 87160553

IUPACtert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl
InChIInChI=1S/C25H22ClF9N2O3/c1-21(2,3)40-20(39)36-12-13-4-5-17(11-18(13)26)37-7-6-22(19(37)38,25(33,34)35)14-8-15(23(27,28)29)10-16(9-14)24(30,31)32/h4-5,8-11H,6-7,12H2,1-3H3,(H,36,39)
InChIKeyIRFJMDCCSRQTDT-UHFFFAOYSA-N
MW604.90 g/mol
LogP7.64
Rot. Bonds4

About tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (PubChem CID 87160553) has the molecular formula C25H22ClF9N2O3 and a molecular weight of 604.90 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
PubChem CID87160553
Molecular FormulaC25H22ClF9N2O3
Molecular Weight604.90 g/mol
Exact Mass604.12
IUPAC Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl
InChIInChI=1S/C25H22ClF9N2O3/c1-21(2,3)40-20(39)36-12-13-4-5-17(11-18(13)26)37-7-6-22(19(37)38,25(33,34)35)14-8-15(23(27,28)29)10-16(9-14)24(30,31)32/h4-5,8-11H,6-7,12H2,1-3H3,(H,36,39)
InChIKeyIRFJMDCCSRQTDT-UHFFFAOYSA-N
XLogP7.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (CID 87160553) is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl.
What is the InChIKey of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The InChIKey is IRFJMDCCSRQTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF9N2O3/c1-21(2,3)40-20(39)36-12-13-4-5-17(11-18(13)26)37-7-6-22(19(37)38,25(33,34)35)14-8-15(23(27,28)29)10-16(9-14)24(30,31)32/h4-5,8-11H,6-7,12H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate has a molecular weight of 604.90 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 87160553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).