tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C28H28ClF2N5O4 — CID 139341041

About tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 139341041) has the molecular formula C28H28ClF2N5O4 and a molecular weight of 572.01 g/mol. Its IUPAC name is tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 139341041
• Molecular Formula: C28H28ClF2N5O4
• Molecular Weight: 572.01 g/mol
• Exact Mass: 571.18
• IUPAC Name: tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-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(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CF
• InChI: InChI=1S/C28H28ClF2N5O4/c1-14-6-22(36-27(38)40-28(3,4)5)34-15(2)19(14)13-33-26(37)25-21(11-30)35-23(39-25)9-16-7-17-10-18(29)12-32-24(17)20(31)8-16/h6-8,10,12H,9,11,13H2,1-5H3,(H,33,37)(H,34,36,38)
• InChIKey: RRTIFVUDUVUNAC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.01
LogP ≤ 5	6.36
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-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 139341041) is tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-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-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-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(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CF.

What is the InChIKey of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is RRTIFVUDUVUNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O4/c1-14-6-22(36-27(38)40-28(3,4)5)34-15(2)19(14)13-33-26(37)25-21(11-30)35-23(39-25)9-16-7-17-10-18(29)12-32-24(17)20(31)8-16/h6-8,10,12H,9,11,13H2,1-5H3,(H,33,37)(H,34,36,38).

What are the key properties of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 572.01 g/mol, XLogP of 6.36, 7 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-chloro-8-fluoroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 139341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).