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

C18H18F6N4O4 — CID 163299058

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESNC(=O)c1ccc(NC(=O)[C@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cn1
InChIInChI=1S/C18H18F6N4O4/c19-17(20,21)14(18(22,23)24)32-15(31)28-5-3-16(4-6-28)7-10(16)13(30)27-9-1-2-11(12(25)29)26-8-9/h1-2,8,10,14H,3-7H2,(H2,25,29)(H,27,30)/t10-/m1/s1
InChIKeyPPQJXUJLVUOSJF-SNVBAGLBSA-N
MW468.35 g/mol
LogP2.85
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 163299058) has the molecular formula C18H18F6N4O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID163299058
Molecular FormulaC18H18F6N4O4
Molecular Weight468.35 g/mol
Exact Mass468.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESNC(=O)c1ccc(NC(=O)[C@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cn1
InChIInChI=1S/C18H18F6N4O4/c19-17(20,21)14(18(22,23)24)32-15(31)28-5-3-16(4-6-28)7-10(16)13(30)27-9-1-2-11(12(25)29)26-8-9/h1-2,8,10,14H,3-7H2,(H2,25,29)(H,27,30)/t10-/m1/s1
InChIKeyPPQJXUJLVUOSJF-SNVBAGLBSA-N
XLogP2.85
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772580
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane
CID 165078682
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299166
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772562
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate
CID 167068826
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
5-[[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pyridine-2-carboxamide
CID 167790925
(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
CID 172732798
5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646111
(2S,3S)-5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492534
N-(6-chloro-3-pyridinyl)-6-methylspiro[2.5]octane-2-carboxamide
CID 155221409
(2R,3S)-5-N,5-N-dimethyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97396660

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 163299058) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is NC(=O)c1ccc(NC(=O)[C@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cn1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is PPQJXUJLVUOSJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18F6N4O4/c19-17(20,21)14(18(22,23)24)32-15(31)28-5-3-16(4-6-28)7-10(16)13(30)27-9-1-2-11(12(25)29)26-8-9/h1-2,8,10,14H,3-7H2,(H2,25,29)(H,27,30)/t10-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 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 (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 163299058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).