N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide

C25H23ClF3N5O4 — CID 138660721

IUPACN-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
SMILESCc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)COC(F)F)c2n1
InChIInChI=1S/C25H23ClF3N5O4/c1-13-6-17(24-30-12-31-34(24)2)15-4-3-5-21(23(15)32-13)37-10-18-16(7-14(27)8-19(18)26)20(9-35)33-22(36)11-38-25(28)29/h3-8,12,20,25,35H,9-11H2,1-2H3,(H,33,36)/t20-/m0/s1
InChIKeyOHHFMWRDDWIFEL-FQEVSTJZSA-N
MW549.94 g/mol
LogP4.10
Rot. Bonds10

About N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide

N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide (PubChem CID 138660721) has the molecular formula C25H23ClF3N5O4 and a molecular weight of 549.94 g/mol. Its IUPAC name is N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
PubChem CID138660721
Molecular FormulaC25H23ClF3N5O4
Molecular Weight549.94 g/mol
Exact Mass549.14
IUPAC NameN-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
SMILESCc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)COC(F)F)c2n1
InChIInChI=1S/C25H23ClF3N5O4/c1-13-6-17(24-30-12-31-34(24)2)15-4-3-5-21(23(15)32-13)37-10-18-16(7-14(27)8-19(18)26)20(9-35)33-22(36)11-38-25(28)29/h3-8,12,20,25,35H,9-11H2,1-2H3,(H,33,36)/t20-/m0/s1
InChIKeyOHHFMWRDDWIFEL-FQEVSTJZSA-N
XLogP4.10
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide with MolForge

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Related Compounds

N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
CID 138661841
N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide
CID 154623253
2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione
CID 154623282
N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide
CID 155766943
(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
(3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one
CID 164760240
1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192607
1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one
CID 155330276
1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one
CID 175193827
4-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-1,3,3-trimethylpiperazin-2-one
CID 175560270
1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione
CID 155724848
N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
CID 167066215

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?
The IUPAC name of N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide (CID 138660721) is N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?
The canonical SMILES for N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)COC(F)F)c2n1.
What is the InChIKey of N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?
The InChIKey is OHHFMWRDDWIFEL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4/c1-13-6-17(24-30-12-31-34(24)2)15-4-3-5-21(23(15)32-13)37-10-18-16(7-14(27)8-19(18)26)20(9-35)33-22(36)11-38-25(28)29/h3-8,12,20,25,35H,9-11H2,1-2H3,(H,33,36)/t20-/m0/s1.
What are the key properties of N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?
N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide has a molecular weight of 549.94 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide is sourced from PubChem (CID 138660721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).