1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

C16H18F6N4O3 — CID 164772654

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCn1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)n1
InChIInChI=1S/C16H18F6N4O3/c1-25-5-2-10(24-25)23-11(27)9-8-14(9)3-6-26(7-4-14)13(28)29-12(15(17,18)19)16(20,21)22/h2,5,9,12H,3-4,6-8H2,1H3,(H,23,24,27)/t9-/m0/s1
InChIKeyOSOJWUKHSCZWBZ-VIFPVBQESA-N
MW428.33 g/mol
LogP3.09
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 164772654) has the molecular formula C16H18F6N4O3 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID164772654
Molecular FormulaC16H18F6N4O3
Molecular Weight428.33 g/mol
Exact Mass428.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCn1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)n1
InChIInChI=1S/C16H18F6N4O3/c1-25-5-2-10(24-25)23-11(27)9-8-14(9)3-6-26(7-4-14)13(28)29-12(15(17,18)19)16(20,21)22/h2,5,9,12H,3-4,6-8H2,1H3,(H,23,24,27)/t9-/m0/s1
InChIKeyOSOJWUKHSCZWBZ-VIFPVBQESA-N
XLogP3.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 164772654) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is Cn1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is OSOJWUKHSCZWBZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18F6N4O3/c1-25-5-2-10(24-25)23-11(27)9-8-14(9)3-6-26(7-4-14)13(28)29-12(15(17,18)19)16(20,21)22/h2,5,9,12H,3-4,6-8H2,1H3,(H,23,24,27)/t9-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 428.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[(1-methylpyrazol-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 164772654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).