tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate

C26H28BrF3N2O4 — CID 21094343

IUPACtert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate
SMILESCC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC[C@@H](C3=CC=CC=C3)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H28BrF3N2O4/c1-15(2)35-21-13-17(26(28,29)30)22-19(31-21)12-11-18(27)23(22)34-14-20(16-9-7-6-8-10-16)32-24(33)36-25(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,32,33)/t20-/m0/s1
InChIKeyOJICQWQKEZSUSK-FQEVSTJZSA-N
MW569.40 g/mol
LogP7.10
Rot. Bonds9

About tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate (PubChem CID 21094343) has the molecular formula C26H28BrF3N2O4 and a molecular weight of 569.40 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate
PubChem CID21094343
Molecular FormulaC26H28BrF3N2O4
Molecular Weight569.40 g/mol
Exact Mass568.12
IUPAC Nametert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate
SMILESCC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC[C@@H](C3=CC=CC=C3)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H28BrF3N2O4/c1-15(2)35-21-13-17(26(28,29)30)22-19(31-21)12-11-18(27)23(22)34-14-20(16-9-7-6-8-10-16)32-24(33)36-25(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,32,33)/t20-/m0/s1
InChIKeyOJICQWQKEZSUSK-FQEVSTJZSA-N
XLogP7.10
TPSA69.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity712

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.40
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate (CID 21094343) is tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate is CC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC[C@@H](C3=CC=CC=C3)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate?
The InChIKey is OJICQWQKEZSUSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28BrF3N2O4/c1-15(2)35-21-13-17(26(28,29)30)22-19(31-21)12-11-18(27)23(22)34-14-20(16-9-7-6-8-10-16)32-24(33)36-25(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,32,33)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate has a molecular weight of 569.40 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate is sourced from PubChem (CID 21094343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).