tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate

C25H27BrF6N2O2 — CID 88578683

IUPACtert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(CNC(=O)OC(C)(C)C)c(Br)c3)C2)c1
InChIInChI=1S/C25H27BrF6N2O2/c1-14-7-17(10-18(8-14)24(27,28)29)23(25(30,31)32)11-20(34-13-23)15-5-6-16(19(26)9-15)12-33-21(35)36-22(2,3)4/h5-10,20,34H,11-13H2,1-4H3,(H,33,35)
InChIKeyVMMVJSNISOIQJE-UHFFFAOYSA-N
MW581.40 g/mol
LogP7.34
Rot. Bonds4

About tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate (PubChem CID 88578683) has the molecular formula C25H27BrF6N2O2 and a molecular weight of 581.40 g/mol. Its IUPAC name is tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
PubChem CID88578683
Molecular FormulaC25H27BrF6N2O2
Molecular Weight581.40 g/mol
Exact Mass580.12
IUPAC Nametert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(CNC(=O)OC(C)(C)C)c(Br)c3)C2)c1
InChIInChI=1S/C25H27BrF6N2O2/c1-14-7-17(10-18(8-14)24(27,28)29)23(25(30,31)32)11-20(34-13-23)15-5-6-16(19(26)9-15)12-33-21(35)36-22(2,3)4/h5-10,20,34H,11-13H2,1-4H3,(H,33,35)
InChIKeyVMMVJSNISOIQJE-UHFFFAOYSA-N
XLogP7.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.40
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate (CID 88578683) is tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate is Cc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(CNC(=O)OC(C)(C)C)c(Br)c3)C2)c1.
What is the InChIKey of tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?
The InChIKey is VMMVJSNISOIQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF6N2O2/c1-14-7-17(10-18(8-14)24(27,28)29)23(25(30,31)32)11-20(34-13-23)15-5-6-16(19(26)9-15)12-33-21(35)36-22(2,3)4/h5-10,20,34H,11-13H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate has a molecular weight of 581.40 g/mol, XLogP of 7.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-bromo-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 88578683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).