tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate

C21H25ClF3N5O2 — CID 164540184

IUPACtert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Nc2cc(Cl)cnc2C(F)(F)F)nc1
InChIInChI=1S/C21H25ClF3N5O2/c1-13-12-29(19(31)32-20(2,3)4)7-8-30(13)15-5-6-17(26-11-15)28-16-9-14(22)10-27-18(16)21(23,24)25/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,26,28)/t13-/m0/s1
InChIKeyOZBPXUJQDAXSER-ZDUSSCGKSA-N
MW471.91 g/mol
LogP5.34
Rot. Bonds3

About tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 164540184) has the molecular formula C21H25ClF3N5O2 and a molecular weight of 471.91 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID164540184
Molecular FormulaC21H25ClF3N5O2
Molecular Weight471.91 g/mol
Exact Mass471.16
IUPAC Nametert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Nc2cc(Cl)cnc2C(F)(F)F)nc1
InChIInChI=1S/C21H25ClF3N5O2/c1-13-12-29(19(31)32-20(2,3)4)7-8-30(13)15-5-6-17(26-11-15)28-16-9-14(22)10-27-18(16)21(23,24)25/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,26,28)/t13-/m0/s1
InChIKeyOZBPXUJQDAXSER-ZDUSSCGKSA-N
XLogP5.34
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 164540184) is tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Nc2cc(Cl)cnc2C(F)(F)F)nc1.
What is the InChIKey of tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is OZBPXUJQDAXSER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25ClF3N5O2/c1-13-12-29(19(31)32-20(2,3)4)7-8-30(13)15-5-6-17(26-11-15)28-16-9-14(22)10-27-18(16)21(23,24)25/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,26,28)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 471.91 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 164540184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).