N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide

C20H32F2N4O2 — CID 166466672

IUPACN-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(C(=O)CN2CCC3(CC2)CN(C(C)C)C3)CC1(F)F
InChIInChI=1S/C20H32F2N4O2/c1-4-17(27)23-16-5-8-25(14-20(16,21)22)18(28)11-24-9-6-19(7-10-24)12-26(13-19)15(2)3/h4,15-16H,1,5-14H2,2-3H3,(H,23,27)
InChIKeyVLRVTAGJSYDTEO-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.33
Rot. Bonds5

About N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide

N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide (PubChem CID 166466672) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide
PubChem CID166466672
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC NameN-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(C(=O)CN2CCC3(CC2)CN(C(C)C)C3)CC1(F)F
InChIInChI=1S/C20H32F2N4O2/c1-4-17(27)23-16-5-8-25(14-20(16,21)22)18(28)11-24-9-6-19(7-10-24)12-26(13-19)15(2)3/h4,15-16H,1,5-14H2,2-3H3,(H,23,27)
InChIKeyVLRVTAGJSYDTEO-UHFFFAOYSA-N
XLogP1.33
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide (CID 166466672) is N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(C(=O)CN2CCC3(CC2)CN(C(C)C)C3)CC1(F)F.
What is the InChIKey of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is VLRVTAGJSYDTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-4-17(27)23-16-5-8-25(14-20(16,21)22)18(28)11-24-9-6-19(7-10-24)12-26(13-19)15(2)3/h4,15-16H,1,5-14H2,2-3H3,(H,23,27).
What are the key properties of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide?
N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 398.50 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 166466672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).