tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate

C23H26BrF3N4O5 — CID 138516359

IUPACtert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)Nc2cc(NC(O)c3ccc(Br)cc3N)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C23H26BrF3N4O5/c1-21(2,3)36-20(34)31-22(8-9-22)19(33)30-16-11-13(5-7-17(16)35-23(25,26)27)29-18(32)14-6-4-12(24)10-15(14)28/h4-7,10-11,18,29,32H,8-9,28H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyYGRCWFOKIKQHPT-UHFFFAOYSA-N
MW575.38 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate

tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate (PubChem CID 138516359) has the molecular formula C23H26BrF3N4O5 and a molecular weight of 575.38 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate
PubChem CID138516359
Molecular FormulaC23H26BrF3N4O5
Molecular Weight575.38 g/mol
Exact Mass574.10
IUPAC Nametert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)Nc2cc(NC(O)c3ccc(Br)cc3N)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C23H26BrF3N4O5/c1-21(2,3)36-20(34)31-22(8-9-22)19(33)30-16-11-13(5-7-17(16)35-23(25,26)27)29-18(32)14-6-4-12(24)10-15(14)28/h4-7,10-11,18,29,32H,8-9,28H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyYGRCWFOKIKQHPT-UHFFFAOYSA-N
XLogP5.03
TPSA134.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.38
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate (CID 138516359) is tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)Nc2cc(NC(O)c3ccc(Br)cc3N)ccc2OC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate?
The InChIKey is YGRCWFOKIKQHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N4O5/c1-21(2,3)36-20(34)31-22(8-9-22)19(33)30-16-11-13(5-7-17(16)35-23(25,26)27)29-18(32)14-6-4-12(24)10-15(14)28/h4-7,10-11,18,29,32H,8-9,28H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate has a molecular weight of 575.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 138516359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).