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

C23H28BrF3N2O4 — CID 21094341

IUPACtert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate
SMILESCC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC3(CCCC3)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrF3N2O4/c1-13(2)31-17-12-14(23(25,26)27)18-16(28-17)9-8-15(24)19(18)32-22(10-6-7-11-22)29-20(30)33-21(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,29,30)
InChIKeyPKBLXQAHHJQGBP-UHFFFAOYSA-N
MW533.40 g/mol
LogP6.70
Rot. Bonds7

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

tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate (PubChem CID 21094341) has the molecular formula C23H28BrF3N2O4 and a molecular weight of 533.40 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate
PubChem CID21094341
Molecular FormulaC23H28BrF3N2O4
Molecular Weight533.40 g/mol
Exact Mass532.12
IUPAC Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate
SMILESCC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC3(CCCC3)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrF3N2O4/c1-13(2)31-17-12-14(23(25,26)27)18-16(28-17)9-8-15(24)19(18)32-22(10-6-7-11-22)29-20(30)33-21(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,29,30)
InChIKeyPKBLXQAHHJQGBP-UHFFFAOYSA-N
XLogP6.70
TPSA69.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity680

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 21094336
CID 21094336
CID 21094337
CID 21094337
CID 21094339
CID 21094339
CID 21094340
CID 21094340
CID 21094342
CID 21094342
CID 21094343
CID 21094343
CID 21094346
CID 21094346
CID 21094380
CID 21094380
CID 21094383
CID 21094383
CID 21094409
CID 21094409
CID 57822276
CID 57822276
CID 58033205
CID 58033205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate (CID 21094341) is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate is CC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC3(CCCC3)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate?
The InChIKey is PKBLXQAHHJQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrF3N2O4/c1-13(2)31-17-12-14(23(25,26)27)18-16(28-17)9-8-15(24)19(18)32-22(10-6-7-11-22)29-20(30)33-21(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate?
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate has a molecular weight of 533.40 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate is sourced from PubChem (CID 21094341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).