tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C28H27ClF3N5O4 — CID 134178235

About tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178235) has the molecular formula C28H27ClF3N5O4 and a molecular weight of 590.00 g/mol. Its IUPAC name is tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 134178235
• Molecular Formula: C28H27ClF3N5O4
• Molecular Weight: 590.00 g/mol
• Exact Mass: 589.17
• IUPAC Name: tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
• InChI: InChI=1S/C28H27ClF3N5O4/c1-14-8-21(36-26(39)41-27(3,4)5)35-15(2)19(14)13-34-25(38)23-24(28(30,31)32)37-22(40-23)10-16-6-7-20-17(9-16)11-18(29)12-33-20/h6-9,11-12H,10,13H2,1-5H3,(H,34,38)(H,35,36,39)
• InChIKey: YBEAQNABFWAGLZ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.00
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178235) is tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is YBEAQNABFWAGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4/c1-14-8-21(36-26(39)41-27(3,4)5)35-15(2)19(14)13-34-25(38)23-24(28(30,31)32)37-22(40-23)10-16-6-7-20-17(9-16)11-18(29)12-33-20/h6-9,11-12H,10,13H2,1-5H3,(H,34,38)(H,35,36,39).

What are the key properties of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 590.00 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).