tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate

C24H31F3N6O4 — CID 66687135

IUPACtert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C24H31F3N6O4/c1-23(2,3)37-22(36)30-16-9-13-32(14-10-16)21(35)29-12-11-28-20(34)18-15-33(17-7-5-4-6-8-17)31-19(18)24(25,26)27/h4-8,15-16H,9-14H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)
InChIKeyQIQUSWWXRUTNKF-UHFFFAOYSA-N
MW524.54 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate (PubChem CID 66687135) has the molecular formula C24H31F3N6O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
PubChem CID66687135
Molecular FormulaC24H31F3N6O4
Molecular Weight524.54 g/mol
Exact Mass524.24
IUPAC Nametert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C24H31F3N6O4/c1-23(2,3)37-22(36)30-16-9-13-32(14-10-16)21(35)29-12-11-28-20(34)18-15-33(17-7-5-4-6-8-17)31-19(18)24(25,26)27/h4-8,15-16H,9-14H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)
InChIKeyQIQUSWWXRUTNKF-UHFFFAOYSA-N
XLogP3.32
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate (CID 66687135) is tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate?
The InChIKey is QIQUSWWXRUTNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O4/c1-23(2,3)37-22(36)30-16-9-13-32(14-10-16)21(35)29-12-11-28-20(34)18-15-33(17-7-5-4-6-8-17)31-19(18)24(25,26)27/h4-8,15-16H,9-14H2,1-3H3,(H,28,34)(H,29,35)(H,30,36).
What are the key properties of tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate has a molecular weight of 524.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 66687135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).