1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea

C19H27F2N3O4 — CID 58054628

IUPAC1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
SMILESCC(F)(F)C[C@H](NC(=O)NC1CCC2(CC1)OCCO2)C(=O)CC1(C#N)CC1
InChIInChI=1S/C19H27F2N3O4/c1-17(20,21)10-14(15(25)11-18(12-22)6-7-18)24-16(26)23-13-2-4-19(5-3-13)27-8-9-28-19/h13-14H,2-11H2,1H3,(H2,23,24,26)/t14-/m0/s1
InChIKeyLSXMZBXFJMLFKP-AWEZNQCLSA-N
MW399.44 g/mol
LogP2.65
Rot. Bonds7

About 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea

1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea (PubChem CID 58054628) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
PubChem CID58054628
Molecular FormulaC19H27F2N3O4
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
SMILESCC(F)(F)C[C@H](NC(=O)NC1CCC2(CC1)OCCO2)C(=O)CC1(C#N)CC1
InChIInChI=1S/C19H27F2N3O4/c1-17(20,21)10-14(15(25)11-18(12-22)6-7-18)24-16(26)23-13-2-4-19(5-3-13)27-8-9-28-19/h13-14H,2-11H2,1H3,(H2,23,24,26)/t14-/m0/s1
InChIKeyLSXMZBXFJMLFKP-AWEZNQCLSA-N
XLogP2.65
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?
The IUPAC name of 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea (CID 58054628) is 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea.
What is the SMILES notation for 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?
The canonical SMILES for 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea is CC(F)(F)C[C@H](NC(=O)NC1CCC2(CC1)OCCO2)C(=O)CC1(C#N)CC1.
What is the InChIKey of 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?
The InChIKey is LSXMZBXFJMLFKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27F2N3O4/c1-17(20,21)10-14(15(25)11-18(12-22)6-7-18)24-16(26)23-13-2-4-19(5-3-13)27-8-9-28-19/h13-14H,2-11H2,1H3,(H2,23,24,26)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?
1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea has a molecular weight of 399.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea is sourced from PubChem (CID 58054628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).