tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate

C23H32FN5O2 — CID 175933144

IUPACtert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2n[nH]c(C3CC3)n2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32FN5O2/c1-14-13-29(22(30)31-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21-25-20(26-27-21)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H,25,26,27)/t14-,15-,19?/m0/s1
InChIKeyUTCPVKVGZDUTJW-YIYRCGFGSA-N
MW429.54 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175933144) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175933144
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Nametert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2n[nH]c(C3CC3)n2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32FN5O2/c1-14-13-29(22(30)31-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21-25-20(26-27-21)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H,25,26,27)/t14-,15-,19?/m0/s1
InChIKeyUTCPVKVGZDUTJW-YIYRCGFGSA-N
XLogP4.24
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466247
tert-butyl (2S,5R)-4-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445617
tert-butyl (2S,5S)-4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933156
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631
3-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 146466489
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 66486974
tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate
CID 159251794
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 175933144) is tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(C(c2ccc(F)cc2)c2n[nH]c(C3CC3)n2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UTCPVKVGZDUTJW-YIYRCGFGSA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-14-13-29(22(30)31-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21-25-20(26-27-21)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H,25,26,27)/t14-,15-,19?/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175933144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).