tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate

C23H29F3N6O2 — CID 142468292

IUPACtert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H29F3N6O2/c1-22(2,3)34-21(33)31-13-12-17(14-31)32(28)30-20(27)18-6-4-5-7-19(18)29-16-10-8-15(9-11-16)23(24,25)26/h4-11,17,29H,12-14,28H2,1-3H3,(H2,27,30)
InChIKeyCVLHVPVJTLTCIK-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate (PubChem CID 142468292) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
PubChem CID142468292
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Nametert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H29F3N6O2/c1-22(2,3)34-21(33)31-13-12-17(14-31)32(28)30-20(27)18-6-4-5-7-19(18)29-16-10-8-15(9-11-16)23(24,25)26/h4-11,17,29H,12-14,28H2,1-3H3,(H2,27,30)
InChIKeyCVLHVPVJTLTCIK-UHFFFAOYSA-N
XLogP4.25
TPSA109.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
CID 142468369
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate
CID 58504041
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate (CID 142468292) is tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate?
The InChIKey is CVLHVPVJTLTCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-22(2,3)34-21(33)31-13-12-17(14-31)32(28)30-20(27)18-6-4-5-7-19(18)29-16-10-8-15(9-11-16)23(24,25)26/h4-11,17,29H,12-14,28H2,1-3H3,(H2,27,30).
What are the key properties of tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142468292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).