tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate

C28H28F6N4O3 — CID 10121032

IUPACtert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H28F6N4O3/c1-26(2,3)41-25(40)37-14-12-18(13-15-37)17-4-6-19(7-5-17)24(39)35-20-8-10-21(11-9-20)38-23(28(32,33)34)16-22(36-38)27(29,30)31/h4-11,16,18H,12-15H2,1-3H3,(H,35,39)
InChIKeyZPZDUKVQADHJIQ-UHFFFAOYSA-N
MW582.55 g/mol
LogP7.28
Rot. Bonds4

About tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 10121032) has the molecular formula C28H28F6N4O3 and a molecular weight of 582.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID10121032
Molecular FormulaC28H28F6N4O3
Molecular Weight582.55 g/mol
Exact Mass582.21
IUPAC Nametert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H28F6N4O3/c1-26(2,3)41-25(40)37-14-12-18(13-15-37)17-4-6-19(7-5-17)24(39)35-20-8-10-21(11-9-20)38-23(28(32,33)34)16-22(36-38)27(29,30)31/h4-11,16,18H,12-15H2,1-3H3,(H,35,39)
InChIKeyZPZDUKVQADHJIQ-UHFFFAOYSA-N
XLogP7.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4,5-trifluorobenzamide
CID 54472602
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 155674400
tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 167508432
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide
CID 54061295
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
CID 166353652
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 10121032) is tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is ZPZDUKVQADHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O3/c1-26(2,3)41-25(40)37-14-12-18(13-15-37)17-4-6-19(7-5-17)24(39)35-20-8-10-21(11-9-20)38-23(28(32,33)34)16-22(36-38)27(29,30)31/h4-11,16,18H,12-15H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 582.55 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 10121032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).