N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole

C21H21F3N8O3 — CID 168909151

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole
SMILESCn1nccn1.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C1
InChIInChI=1S/C18H16F3N5O3.C3H5N3/c19-18(20,21)29-12-3-4-13(10-1-2-10)14(7-12)16-24-25-17(28-16)15(27)23-11-5-6-26(8-11)9-22;1-6-4-2-3-5-6/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27);2-3H,1H3
InChIKeyMCVSHVIJTSDDPB-UHFFFAOYSA-N
MW490.45 g/mol
LogP2.61
Rot. Bonds5

About N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole

N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole (PubChem CID 168909151) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole
PubChem CID168909151
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole
SMILESCn1nccn1.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C1
InChIInChI=1S/C18H16F3N5O3.C3H5N3/c19-18(20,21)29-12-3-4-13(10-1-2-10)14(7-12)16-24-25-17(28-16)15(27)23-11-5-6-26(8-11)9-22;1-6-4-2-3-5-6/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27);2-3H,1H3
InChIKeyMCVSHVIJTSDDPB-UHFFFAOYSA-N
XLogP2.61
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-2-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909043
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909044
N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine
CID 168909083
5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909090
tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 168909099
ethane;(Z)-N'-methylethene-1,2-diamine;5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide
CID 168909112
5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909114
N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909152
N-[(3R,5S)-1-cyano-5-(1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909157
5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909163
tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 168909167
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909171

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole (CID 168909151) is N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole is Cn1nccn1.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole?
The InChIKey is MCVSHVIJTSDDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3.C3H5N3/c19-18(20,21)29-12-3-4-13(10-1-2-10)14(7-12)16-24-25-17(28-16)15(27)23-11-5-6-26(8-11)9-22;1-6-4-2-3-5-6/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27);2-3H,1H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole?
N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole has a molecular weight of 490.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole is sourced from PubChem (CID 168909151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).