tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate

C27H34F3N3O4 — CID 148642798

IUPACtert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3N3O4/c1-26(2,3)37-23(35)16-18-11-13-19(14-12-18)22(34)10-7-15-31-25(36)21-17-33(20-8-5-4-6-9-20)32-24(21)27(28,29)30/h4-6,8-9,17-19H,7,10-16H2,1-3H3,(H,31,36)
InChIKeyNKJCZAUNCDYWIP-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.51
Rot. Bonds9

About tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate

tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate (PubChem CID 148642798) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate
PubChem CID148642798
Molecular FormulaC27H34F3N3O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Nametert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3N3O4/c1-26(2,3)37-23(35)16-18-11-13-19(14-12-18)22(34)10-7-15-31-25(36)21-17-33(20-8-5-4-6-9-20)32-24(21)27(28,29)30/h4-6,8-9,17-19H,7,10-16H2,1-3H3,(H,31,36)
InChIKeyNKJCZAUNCDYWIP-UHFFFAOYSA-N
XLogP5.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
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 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate (CID 148642798) is tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate?
The InChIKey is NKJCZAUNCDYWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4/c1-26(2,3)37-23(35)16-18-11-13-19(14-12-18)22(34)10-7-15-31-25(36)21-17-33(20-8-5-4-6-9-20)32-24(21)27(28,29)30/h4-6,8-9,17-19H,7,10-16H2,1-3H3,(H,31,36).
What are the key properties of tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate?
tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate has a molecular weight of 521.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate is sourced from PubChem (CID 148642798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).