2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate

C22H18F3N5O4 — CID 155768858

IUPAC2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate
SMILESN#CC1(C(=O)OCCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(=O)C2(C#N)CC2)CC1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)17-28-16(29-34-17)15-3-1-14(2-4-15)11-30(18(31)20(12-26)5-6-20)9-10-33-19(32)21(13-27)7-8-21/h1-4H,5-11H2
InChIKeyUIDHVKZBUSHCEY-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.23
Rot. Bonds8

About 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate

2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate (PubChem CID 155768858) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate
PubChem CID155768858
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate
SMILESN#CC1(C(=O)OCCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(=O)C2(C#N)CC2)CC1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)17-28-16(29-34-17)15-3-1-14(2-4-15)11-30(18(31)20(12-26)5-6-20)9-10-33-19(32)21(13-27)7-8-21/h1-4H,5-11H2
InChIKeyUIDHVKZBUSHCEY-UHFFFAOYSA-N
XLogP3.23
TPSA133.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-hydroxyethyl)-1-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768470
2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate
CID 155768439
[2-[2-methoxyethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl] acetate
CID 155768549
N-(cyclopropylmethyl)-1-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768353
1-(cyanomethyl)-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521173
2,3-difluoro-N-(2-methoxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137362443
1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521234
N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide
CID 137366662
1-methyl-N-propoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768408
N-(2-hydroxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768861
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768841
(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide
CID 137366700

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate (CID 155768858) is 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate is N#CC1(C(=O)OCCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(=O)C2(C#N)CC2)CC1.
What is the InChIKey of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?
The InChIKey is UIDHVKZBUSHCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c23-22(24,25)17-28-16(29-34-17)15-3-1-14(2-4-15)11-30(18(31)20(12-26)5-6-20)9-10-33-19(32)21(13-27)7-8-21/h1-4H,5-11H2.
What are the key properties of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?
2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 155768858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).