N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene

C22H31F3N6O2 — CID 168909104

IUPACN-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene
SMILESC=CN(C)/N=C\C.FC(F)(F)Oc1ccccc1.N#CN1CCC(NC(=O)N2CCCC2)C1
InChIInChI=1S/C10H16N4O.C7H5F3O.C5H10N2/c11-8-13-6-3-9(7-13)12-10(15)14-4-1-2-5-14;8-7(9,10)11-6-4-2-1-3-5-6;1-4-6-7(3)5-2/h9H,1-7H2,(H,12,15);1-5H;4-5H,2H2,1,3H3/b;;6-4-
InChIKeyBTOCBKHARXGCDY-WJHOMJNYSA-N
MW468.52 g/mol
LogP4.00
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene

N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene (PubChem CID 168909104) has the molecular formula C22H31F3N6O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene
PubChem CID168909104
Molecular FormulaC22H31F3N6O2
Molecular Weight468.52 g/mol
Exact Mass468.25
IUPAC NameN-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene
SMILESC=CN(C)/N=C\C.FC(F)(F)Oc1ccccc1.N#CN1CCC(NC(=O)N2CCCC2)C1
InChIInChI=1S/C10H16N4O.C7H5F3O.C5H10N2/c11-8-13-6-3-9(7-13)12-10(15)14-4-1-2-5-14;8-7(9,10)11-6-4-2-1-3-5-6;1-4-6-7(3)5-2/h9H,1-7H2,(H,12,15);1-5H;4-5H,2H2,1,3H3/b;;6-4-
InChIKeyBTOCBKHARXGCDY-WJHOMJNYSA-N
XLogP4.00
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene (CID 168909104) is N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene is C=CN(C)/N=C\C.FC(F)(F)Oc1ccccc1.N#CN1CCC(NC(=O)N2CCCC2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene?
The InChIKey is BTOCBKHARXGCDY-WJHOMJNYSA-N. The full InChI is InChI=1S/C10H16N4O.C7H5F3O.C5H10N2/c11-8-13-6-3-9(7-13)12-10(15)14-4-1-2-5-14;8-7(9,10)11-6-4-2-1-3-5-6;1-4-6-7(3)5-2/h9H,1-7H2,(H,12,15);1-5H;4-5H,2H2,1,3H3/b;;6-4-.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene?
N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene has a molecular weight of 468.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)pyrrolidine-1-carboxamide;N-[(Z)-ethylideneamino]-N-methylethenamine;trifluoromethoxybenzene is sourced from PubChem (CID 168909104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).