tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

C25H33F3N4O4 — CID 66560491

IUPACtert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/N)NC(=O)c1ccc(C2CCN(C(=O)C3CCCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H33F3N4O4/c1-24(2,3)36-23(35)31-22(29)30-20(33)17-8-9-18(19(14-17)25(26,27)28)15-10-12-32(13-11-15)21(34)16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H3,29,30,31,33,35)
InChIKeyZONISQBSGWOCEA-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 66560491) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID66560491
Molecular FormulaC25H33F3N4O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC Nametert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/N)NC(=O)c1ccc(C2CCN(C(=O)C3CCCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H33F3N4O4/c1-24(2,3)36-23(35)31-22(29)30-20(33)17-8-9-18(19(14-17)25(26,27)28)15-10-12-32(13-11-15)21(34)16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H3,29,30,31,33,35)
InChIKeyZONISQBSGWOCEA-UHFFFAOYSA-N
XLogP4.58
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152836
benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152796
N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269599
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
4-cycloheptyl-3-(trifluoromethyl)benzamide
CID 143924548
4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269697
N-(diaminomethylidene)-4-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide;N-(diaminomethylidene)-4-[(3S)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 159303073
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 66560491) is tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/N)NC(=O)c1ccc(C2CCN(C(=O)C3CCCC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is ZONISQBSGWOCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-24(2,3)36-23(35)31-22(29)30-20(33)17-8-9-18(19(14-17)25(26,27)28)15-10-12-32(13-11-15)21(34)16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H3,29,30,31,33,35).
What are the key properties of tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 510.56 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 66560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).