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

C25H24ClF9N2O3 — CID 87160551

IUPACtert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-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)C2O)cc1Cl
InChIInChI=1S/C25H24ClF9N2O3/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/h4-5,8-11,19,38H,6-7,12H2,1-3H3,(H,36,39)
InChIKeyNAJNWFNJGRRAKD-UHFFFAOYSA-N
MW606.91 g/mol
LogP7.43
Rot. Bonds4

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

tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (PubChem CID 87160551) has the molecular formula C25H24ClF9N2O3 and a molecular weight of 606.91 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
PubChem CID87160551
Molecular FormulaC25H24ClF9N2O3
Molecular Weight606.91 g/mol
Exact Mass606.13
IUPAC Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-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)C2O)cc1Cl
InChIInChI=1S/C25H24ClF9N2O3/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/h4-5,8-11,19,38H,6-7,12H2,1-3H3,(H,36,39)
InChIKeyNAJNWFNJGRRAKD-UHFFFAOYSA-N
XLogP7.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.91
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (CID 87160551) is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-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-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-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)C2O)cc1Cl.
What is the InChIKey of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The InChIKey is NAJNWFNJGRRAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF9N2O3/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/h4-5,8-11,19,38H,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-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate has a molecular weight of 606.91 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 87160551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).