methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate

C26H26ClFN2O4 — CID 91259639

IUPACmethyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)[C@@H]1CCC[C@H](NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)C1
InChIInChI=1S/C26H26ClFN2O4/c1-15-21(24(30-34-15)23-19(27)12-7-13-20(23)28)25(31)29-18-11-6-10-17(14-18)22(26(32)33-2)16-8-4-3-5-9-16/h3-5,7-9,12-13,17-18,22H,6,10-11,14H2,1-2H3,(H,29,31)/t17-,18+,22?/m1/s1
InChIKeyKQEOMTJRPUNQGF-HVHHGIHYSA-N
MW484.96 g/mol
LogP5.69
Rot. Bonds6

About methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate

methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate (PubChem CID 91259639) has the molecular formula C26H26ClFN2O4 and a molecular weight of 484.96 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate
PubChem CID91259639
Molecular FormulaC26H26ClFN2O4
Molecular Weight484.96 g/mol
Exact Mass484.16
IUPAC Namemethyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)[C@@H]1CCC[C@H](NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)C1
InChIInChI=1S/C26H26ClFN2O4/c1-15-21(24(30-34-15)23-19(27)12-7-13-20(23)28)25(31)29-18-11-6-10-17(14-18)22(26(32)33-2)16-8-4-3-5-9-16/h3-5,7-9,12-13,17-18,22H,6,10-11,14H2,1-2H3,(H,29,31)/t17-,18+,22?/m1/s1
InChIKeyKQEOMTJRPUNQGF-HVHHGIHYSA-N
XLogP5.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate with MolForge

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Related Compounds

cis-(1S,3R)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675824
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997
[2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-phenylethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5185075
2-amino-1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-phenylethanone
CID 141067594
3-(2-chlorophenyl)-N-(3-hydroxycyclohexyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71786212
N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide
CID 22713984
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-methylpiperidin-3-yl)-1,2-oxazole-4-carboxamide
CID 120575010
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129473
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate?
The IUPAC name of methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate (CID 91259639) is methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate is COC(=O)C(c1ccccc1)[C@@H]1CCC[C@H](NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)C1.
What is the InChIKey of methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate?
The InChIKey is KQEOMTJRPUNQGF-HVHHGIHYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4/c1-15-21(24(30-34-15)23-19(27)12-7-13-20(23)28)25(31)29-18-11-6-10-17(14-18)22(26(32)33-2)16-8-4-3-5-9-16/h3-5,7-9,12-13,17-18,22H,6,10-11,14H2,1-2H3,(H,29,31)/t17-,18+,22?/m1/s1.
What are the key properties of methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate?
methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate has a molecular weight of 484.96 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate is sourced from PubChem (CID 91259639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).