[3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C22H23F6N3OS — CID 3234090

About [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 3234090) has the molecular formula C22H23F6N3OS and a molecular weight of 491.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
• PubChem CID: 3234090
• Molecular Formula: C22H23F6N3OS
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.15
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
• InChI: InChI=1S/C22H23F6N3OS/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)19(32)31-8-3-20(4-9-31)1-6-30(7-2-20)14-18-29-5-10-33-18/h5,10-13H,1-4,6-9,14H2
• InChIKey: WDEARNCJTGTTCC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 3234090) is [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3nccs3)CC2)CC1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

The InChIKey is WDEARNCJTGTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3OS/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)19(32)31-8-3-20(4-9-31)1-6-30(7-2-20)14-18-29-5-10-33-18/h5,10-13H,1-4,6-9,14H2.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 491.50 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 3234090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).