2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid

C16H22F3N5O3 — CID 155835695

IUPAC2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1NC1COC2(CCN(CC#N)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-18-9-5-16-13(18)17-12-10-14(20-11-12)2-6-19(7-3-14)8-4-15;3-2(4,5)1(6)7/h5,9,12H,2-3,6-8,10-11H2,1H3,(H,16,17);(H,6,7)
InChIKeyNWQJABDIGOWEEI-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.61
Rot. Bonds3

About 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid

2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155835695) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID155835695
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1NC1COC2(CCN(CC#N)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-18-9-5-16-13(18)17-12-10-14(20-11-12)2-6-19(7-3-14)8-4-15;3-2(4,5)1(6)7/h5,9,12H,2-3,6-8,10-11H2,1H3,(H,16,17);(H,6,7)
InChIKeyNWQJABDIGOWEEI-UHFFFAOYSA-N
XLogP1.61
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 155835695) is 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid is Cn1ccnc1NC1COC2(CCN(CC#N)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is NWQJABDIGOWEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.C2HF3O2/c1-18-9-5-16-13(18)17-12-10-14(20-11-12)2-6-19(7-3-14)8-4-15;3-2(4,5)1(6)7/h5,9,12H,2-3,6-8,10-11H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid?
2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 389.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).