2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C16H13ClF3N5O2 — CID 171048676

IUPAC2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILES[C-]#[N+]C1(CNc2ccc(-c3noc(C(F)(F)F)n3)cc2NC(=O)CCl)CC1
InChIInChI=1S/C16H13ClF3N5O2/c1-21-15(4-5-15)8-22-10-3-2-9(6-11(10)23-12(26)7-17)13-24-14(27-25-13)16(18,19)20/h2-3,6,22H,4-5,7-8H2,(H,23,26)
InChIKeyGNUCOTHZOWQQKR-UHFFFAOYSA-N
MW399.76 g/mol
LogP3.80
Rot. Bonds6

About 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide

2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 171048676) has the molecular formula C16H13ClF3N5O2 and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID171048676
Molecular FormulaC16H13ClF3N5O2
Molecular Weight399.76 g/mol
Exact Mass399.07
IUPAC Name2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILES[C-]#[N+]C1(CNc2ccc(-c3noc(C(F)(F)F)n3)cc2NC(=O)CCl)CC1
InChIInChI=1S/C16H13ClF3N5O2/c1-21-15(4-5-15)8-22-10-3-2-9(6-11(10)23-12(26)7-17)13-24-14(27-25-13)16(18,19)20/h2-3,6,22H,4-5,7-8H2,(H,23,26)
InChIKeyGNUCOTHZOWQQKR-UHFFFAOYSA-N
XLogP3.80
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 167003587
1-fluoro-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxamide
CID 134366998
N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
CID 129116524
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
N-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 146525482
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
N-[1-methoxy-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 140911369
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
1-(4-chlorophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366486
2-(4,4-difluoropiperidin-1-yl)-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-pyridinyl]acetamide
CID 138680160
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 171048676) is 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide is [C-]#[N+]C1(CNc2ccc(-c3noc(C(F)(F)F)n3)cc2NC(=O)CCl)CC1.
What is the InChIKey of 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is GNUCOTHZOWQQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O2/c1-21-15(4-5-15)8-22-10-3-2-9(6-11(10)23-12(26)7-17)13-24-14(27-25-13)16(18,19)20/h2-3,6,22H,4-5,7-8H2,(H,23,26).
What are the key properties of 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 399.76 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(1-isocyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 171048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).