N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C27H33F5N6O2 — CID 135332062

About N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332062) has the molecular formula C27H33F5N6O2 and a molecular weight of 568.59 g/mol. Its IUPAC name is N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• PubChem CID: 135332062
• Molecular Formula: C27H33F5N6O2
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
• SMILES: CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC(F)(F)CC3)CC2)n1
• InChI: InChI=1S/C27H33F5N6O2/c1-19(39)33-23-5-12-38(34-23)24(40)36-13-7-25(8-14-36)6-2-11-37(25)18-20-3-4-21(27(30,31)32)17-22(20)35-15-9-26(28,29)10-16-35/h3-5,12,17H,2,6-11,13-16,18H2,1H3,(H,33,34,39)
• InChIKey: GHVOBZTZSBPBNC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The IUPAC name of N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332062) is N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

What is the SMILES notation for N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The canonical SMILES for N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC(F)(F)CC3)CC2)n1.

What is the InChIKey of N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

The InChIKey is GHVOBZTZSBPBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N6O2/c1-19(39)33-23-5-12-38(34-23)24(40)36-13-7-25(8-14-36)6-2-11-37(25)18-20-3-4-21(27(30,31)32)17-22(20)35-15-9-26(28,29)10-16-35/h3-5,12,17H,2,6-11,13-16,18H2,1H3,(H,33,34,39).

What are the key properties of N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?

N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 568.59 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).