tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C35H42F3N5O5 — CID 178151083

IUPACtert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)Nc2ncccc2C)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H42F3N5O5/c1-21-10-9-13-40-30(21)41-32(45)26-18-27(31(44)39-7)28(16-22(26)2)47-29(24-11-8-12-25(17-24)35(36,37)38)20-42-14-15-43(23(3)19-42)33(46)48-34(4,5)6/h8-13,16-18,23,29H,14-15,19-20H2,1-7H3,(H,39,44)(H,40,41,45)/t23-,29-/m1/s1
InChIKeyMWBPQSVGQZYRQH-RNWIMVQKSA-N
MW669.75 g/mol
LogP6.39
Rot. Bonds8

About tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 178151083) has the molecular formula C35H42F3N5O5 and a molecular weight of 669.75 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID178151083
Molecular FormulaC35H42F3N5O5
Molecular Weight669.75 g/mol
Exact Mass669.31
IUPAC Nametert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)Nc2ncccc2C)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H42F3N5O5/c1-21-10-9-13-40-30(21)41-32(45)26-18-27(31(44)39-7)28(16-22(26)2)47-29(24-11-8-12-25(17-24)35(36,37)38)20-42-14-15-43(23(3)19-42)33(46)48-34(4,5)6/h8-13,16-18,23,29H,14-15,19-20H2,1-7H3,(H,39,44)(H,40,41,45)/t23-,29-/m1/s1
InChIKeyMWBPQSVGQZYRQH-RNWIMVQKSA-N
XLogP6.39
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
CID 178149091
1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178149208
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
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
tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149853
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178151052
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-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149444
2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid
CID 178151396
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149113
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149770
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149548

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 178151083) is tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CNC(=O)c1cc(C(=O)Nc2ncccc2C)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is MWBPQSVGQZYRQH-RNWIMVQKSA-N. The full InChI is InChI=1S/C35H42F3N5O5/c1-21-10-9-13-40-30(21)41-32(45)26-18-27(31(44)39-7)28(16-22(26)2)47-29(24-11-8-12-25(17-24)35(36,37)38)20-42-14-15-43(23(3)19-42)33(46)48-34(4,5)6/h8-13,16-18,23,29H,14-15,19-20H2,1-7H3,(H,39,44)(H,40,41,45)/t23-,29-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 669.75 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178151083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).