tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate

C30H36F3N5O3 — CID 118391388

IUPACtert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn3nc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3c2)CC1
InChIInChI=1S/C30H36F3N5O3/c1-29(2,3)41-28(40)37-11-8-22(9-12-37)23-10-13-38-25(18-23)19-26(34-38)27(39)36-16-14-35(15-17-36)20-21-4-6-24(7-5-21)30(31,32)33/h4-7,10,13,18-19,22H,8-9,11-12,14-17,20H2,1-3H3
InChIKeyXZOOGONCYNJUHH-UHFFFAOYSA-N
MW571.64 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate (PubChem CID 118391388) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate
PubChem CID118391388
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Nametert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn3nc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3c2)CC1
InChIInChI=1S/C30H36F3N5O3/c1-29(2,3)41-28(40)37-11-8-22(9-12-37)23-10-13-38-25(18-23)19-26(34-38)27(39)36-16-14-35(15-17-36)20-21-4-6-24(7-5-21)30(31,32)33/h4-7,10,13,18-19,22H,8-9,11-12,14-17,20H2,1-3H3
InChIKeyXZOOGONCYNJUHH-UHFFFAOYSA-N
XLogP5.43
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate
CID 118391385
tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate
CID 118397048
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate (CID 118391388) is tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccn3nc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate?
The InChIKey is XZOOGONCYNJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-29(2,3)41-28(40)37-11-8-22(9-12-37)23-10-13-38-25(18-23)19-26(34-38)27(39)36-16-14-35(15-17-36)20-21-4-6-24(7-5-21)30(31,32)33/h4-7,10,13,18-19,22H,8-9,11-12,14-17,20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118391388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).