tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate

C25H22BrF9N2O2 — CID 123429032

IUPACtert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C25H22BrF9N2O2/c1-21(2,3)39-20(38)36-11-14-5-4-13(6-18(14)26)19-10-22(12-37-19,25(33,34)35)15-7-16(23(27,28)29)9-17(8-15)24(30,31)32/h4-9H,10-12H2,1-3H3,(H,36,38)
InChIKeyAGLIXBABEWEYEW-UHFFFAOYSA-N
MW633.35 g/mol
LogP8.20
Rot. Bonds4

About tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate (PubChem CID 123429032) has the molecular formula C25H22BrF9N2O2 and a molecular weight of 633.35 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate
PubChem CID123429032
Molecular FormulaC25H22BrF9N2O2
Molecular Weight633.35 g/mol
Exact Mass632.07
IUPAC Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C25H22BrF9N2O2/c1-21(2,3)39-20(38)36-11-14-5-4-13(6-18(14)26)19-10-22(12-37-19,25(33,34)35)15-7-16(23(27,28)29)9-17(8-15)24(30,31)32/h4-9H,10-12H2,1-3H3,(H,36,38)
InChIKeyAGLIXBABEWEYEW-UHFFFAOYSA-N
XLogP8.20
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.35
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090940
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]propanamide
CID 87090950
tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
CID 88578683
tert-butyl N-[[2-bromo-4-[3-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
CID 88578684
tert-butyl N-[(1S)-1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]carbamate
CID 140174615
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate
CID 140214650
tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate
CID 140759700
tert-butyl N-[(1R)-1-[4-[2-bromo-5-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate
CID 177761295
tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate
CID 86763325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate (CID 123429032) is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate?
The InChIKey is AGLIXBABEWEYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF9N2O2/c1-21(2,3)39-20(38)36-11-14-5-4-13(6-18(14)26)19-10-22(12-37-19,25(33,34)35)15-7-16(23(27,28)29)9-17(8-15)24(30,31)32/h4-9H,10-12H2,1-3H3,(H,36,38).
What are the key properties of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate has a molecular weight of 633.35 g/mol, XLogP of 8.20, 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]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate is sourced from PubChem (CID 123429032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).