tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate

C25H29F3N6O3 — CID 11706261

IUPACtert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C25H29F3N6O3/c1-15-14-34(16(2)13-33(15)19-8-6-17(11-29)20(10-19)25(26,27)28)22(35)31-18-7-9-21(30-12-18)32-23(36)37-24(3,4)5/h6-10,12,15-16H,13-14H2,1-5H3,(H,31,35)(H,30,32,36)/t15-,16+/m0/s1
InChIKeyUIGYJVXIWABWNG-JKSUJKDBSA-N
MW518.54 g/mol
LogP5.45
Rot. Bonds3

About tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate (PubChem CID 11706261) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate
PubChem CID11706261
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Nametert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C25H29F3N6O3/c1-15-14-34(16(2)13-33(15)19-8-6-17(11-29)20(10-19)25(26,27)28)22(35)31-18-7-9-21(30-12-18)32-23(36)37-24(3,4)5/h6-10,12,15-16H,13-14H2,1-5H3,(H,31,35)(H,30,32,36)/t15-,16+/m0/s1
InChIKeyUIGYJVXIWABWNG-JKSUJKDBSA-N
XLogP5.45
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate (CID 11706261) is tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate?
The InChIKey is UIGYJVXIWABWNG-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-15-14-34(16(2)13-33(15)19-8-6-17(11-29)20(10-19)25(26,27)28)22(35)31-18-7-9-21(30-12-18)32-23(36)37-24(3,4)5/h6-10,12,15-16H,13-14H2,1-5H3,(H,31,35)(H,30,32,36)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate has a molecular weight of 518.54 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 11706261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).