tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate

C28H39FN4O3 — CID 178149548

IUPACtert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCNC(=O)c1ccc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C28H39FN4O3/c1-18-8-9-21(15-24(18)29)25(31-22-10-11-23(19(2)14-22)26(34)30-7)17-32-12-13-33(20(3)16-32)27(35)36-28(4,5)6/h8-11,14-15,20,25,31H,12-13,16-17H2,1-7H3,(H,30,34)/t20-,25?/m1/s1
InChIKeyVSDUMXHTQNIWDG-VGOKPJQXSA-N
MW498.64 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149548) has the molecular formula C28H39FN4O3 and a molecular weight of 498.64 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149548
Molecular FormulaC28H39FN4O3
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC Nametert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCNC(=O)c1ccc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C28H39FN4O3/c1-18-8-9-21(15-24(18)29)25(31-22-10-11-23(19(2)14-22)26(34)30-7)17-32-12-13-33(20(3)16-32)27(35)36-28(4,5)6/h8-11,14-15,20,25,31H,12-13,16-17H2,1-7H3,(H,30,34)/t20-,25?/m1/s1
InChIKeyVSDUMXHTQNIWDG-VGOKPJQXSA-N
XLogP4.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide
CID 178149602
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149162
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149113
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
tert-butyl (2R)-4-[(2S)-2-[(6-bromo-2-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149505
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149698
4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
CID 178149745
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate (CID 178149548) is tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate is CNC(=O)c1ccc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C.
What is the InChIKey of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VSDUMXHTQNIWDG-VGOKPJQXSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-18-8-9-21(15-24(18)29)25(31-22-10-11-23(19(2)14-22)26(34)30-7)17-32-12-13-33(20(3)16-32)27(35)36-28(4,5)6/h8-11,14-15,20,25,31H,12-13,16-17H2,1-7H3,(H,30,34)/t20-,25?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 498.64 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).