N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155832928

IUPACN-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3CC(C(=O)NCC4CC4)C(C2)O3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-19-7-12(6-18-19)8-20-9-13-4-14(15(10-20)22-13)16(21)17-5-11-2-3-11;3-2(4,5)1(6)7/h6-7,11,13-15H,2-5,8-10H2,1H3,(H,17,21);(H,6,7)
InChIKeyHWJFCDDXWMFWNA-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.17
Rot. Bonds5

About N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832928) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832928
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC NameN-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3CC(C(=O)NCC4CC4)C(C2)O3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-19-7-12(6-18-19)8-20-9-13-4-14(15(10-20)22-13)16(21)17-5-11-2-3-11;3-2(4,5)1(6)7/h6-7,11,13-15H,2-5,8-10H2,1H3,(H,17,21);(H,6,7)
InChIKeyHWJFCDDXWMFWNA-UHFFFAOYSA-N
XLogP1.17
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155832928) is N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3CC(C(=O)NCC4CC4)C(C2)O3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWJFCDDXWMFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-19-7-12(6-18-19)8-20-9-13-4-14(15(10-20)22-13)16(21)17-5-11-2-3-11;3-2(4,5)1(6)7/h6-7,11,13-15H,2-5,8-10H2,1H3,(H,17,21);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).