tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C32H33F3N6O3 — CID 67183816

IUPACtert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)CC1
InChIInChI=1S/C32H33F3N6O3/c1-31(2,3)44-30(43)40-17-13-26(14-18-40)41-20-27(21-11-15-36-16-12-21)28(39-41)22-5-4-6-25(19-22)38-29(42)37-24-9-7-23(8-10-24)32(33,34)35/h4-12,15-16,19-20,26H,13-14,17-18H2,1-3H3,(H2,37,38,42)
InChIKeyKVTWELMCYLNTRG-UHFFFAOYSA-N
MW606.65 g/mol
LogP7.85
Rot. Bonds5

About tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67183816) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67183816
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Nametert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)CC1
InChIInChI=1S/C32H33F3N6O3/c1-31(2,3)44-30(43)40-17-13-26(14-18-40)41-20-27(21-11-15-36-16-12-21)28(39-41)22-5-4-6-25(19-22)38-29(42)37-24-9-7-23(8-10-24)32(33,34)35/h4-12,15-16,19-20,26H,13-14,17-18H2,1-3H3,(H2,37,38,42)
InChIKeyKVTWELMCYLNTRG-UHFFFAOYSA-N
XLogP7.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67183816) is tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KVTWELMCYLNTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-31(2,3)44-30(43)40-17-13-26(14-18-40)41-20-27(21-11-15-36-16-12-21)28(39-41)22-5-4-6-25(19-22)38-29(42)37-24-9-7-23(8-10-24)32(33,34)35/h4-12,15-16,19-20,26H,13-14,17-18H2,1-3H3,(H2,37,38,42).
What are the key properties of tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 606.65 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67183816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).