tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate

C17H24ClF3N4O2 — CID 139405232

IUPACtert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate
SMILESC[C@H]1CN(CC(F)(F)F)CCN1c1cc(NC(=O)OC(C)(C)C)c(Cl)cn1
InChIInChI=1S/C17H24ClF3N4O2/c1-11-9-24(10-17(19,20)21)5-6-25(11)14-7-13(12(18)8-22-14)23-15(26)27-16(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,23,26)/t11-/m0/s1
InChIKeyUEFPALCVNQBZEW-NSHDSACASA-N
MW408.85 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate

tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate (PubChem CID 139405232) has the molecular formula C17H24ClF3N4O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate
PubChem CID139405232
Molecular FormulaC17H24ClF3N4O2
Molecular Weight408.85 g/mol
Exact Mass408.15
IUPAC Nametert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate
SMILESC[C@H]1CN(CC(F)(F)F)CCN1c1cc(NC(=O)OC(C)(C)C)c(Cl)cn1
InChIInChI=1S/C17H24ClF3N4O2/c1-11-9-24(10-17(19,20)21)5-6-25(11)14-7-13(12(18)8-22-14)23-15(26)27-16(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,23,26)/t11-/m0/s1
InChIKeyUEFPALCVNQBZEW-NSHDSACASA-N
XLogP4.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate (CID 139405232) is tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate is C[C@H]1CN(CC(F)(F)F)CCN1c1cc(NC(=O)OC(C)(C)C)c(Cl)cn1.
What is the InChIKey of tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate?
The InChIKey is UEFPALCVNQBZEW-NSHDSACASA-N. The full InChI is InChI=1S/C17H24ClF3N4O2/c1-11-9-24(10-17(19,20)21)5-6-25(11)14-7-13(12(18)8-22-14)23-15(26)27-16(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,23,26)/t11-/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate?
tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate has a molecular weight of 408.85 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]carbamate is sourced from PubChem (CID 139405232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).