(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide

C27H28ClF2N5O3 — CID 167066182

About (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide

(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide (PubChem CID 167066182) has the molecular formula C27H28ClF2N5O3 and a molecular weight of 544.00 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide
• PubChem CID: 167066182
• Molecular Formula: C27H28ClF2N5O3
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.18
• IUPAC Name: (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide
• SMILES: Cc1cc(Cl)c(COc2cccc3c(-c4ncnn4C)cc(C)nc23)c([C@H](C)NC(=O)[C@@H](C)OC(F)F)c1
• InChI: InChI=1S/C27H28ClF2N5O3/c1-14-9-19(16(3)34-26(36)17(4)38-27(29)30)21(22(28)10-14)12-37-23-8-6-7-18-20(11-15(2)33-24(18)23)25-31-13-32-35(25)5/h6-11,13,16-17,27H,12H2,1-5H3,(H,34,36)/t16-,17+/m0/s1
• InChIKey: WGGKBJGVBXXNQO-DLBZAZTESA-N
• XLogP: 5.68
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide?

The IUPAC name of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide (CID 167066182) is (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide?

The canonical SMILES for (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide is Cc1cc(Cl)c(COc2cccc3c(-c4ncnn4C)cc(C)nc23)c([C@H](C)NC(=O)[C@@H](C)OC(F)F)c1.

What is the InChIKey of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide?

The InChIKey is WGGKBJGVBXXNQO-DLBZAZTESA-N. The full InChI is InChI=1S/C27H28ClF2N5O3/c1-14-9-19(16(3)34-26(36)17(4)38-27(29)30)21(22(28)10-14)12-37-23-8-6-7-18-20(11-15(2)33-24(18)23)25-31-13-32-35(25)5/h6-11,13,16-17,27H,12H2,1-5H3,(H,34,36)/t16-,17+/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide?

(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide has a molecular weight of 544.00 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)propanamide is sourced from PubChem (CID 167066182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).