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

C22H23F6N3OS — CID 3234935

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C22H23F6N3OS/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)19(32)31-7-3-20(4-8-31)2-1-6-30(14-20)13-18-29-5-9-33-18/h5,9-12H,1-4,6-8,13-14H2
InChIKeyMSHSTASJAVGPLT-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.70
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 3234935) has the molecular formula C22H23F6N3OS and a molecular weight of 491.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID3234935
Molecular FormulaC22H23F6N3OS
Molecular Weight491.50 g/mol
Exact Mass491.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C22H23F6N3OS/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)19(32)31-7-3-20(4-8-31)2-1-6-30(14-20)13-18-29-5-9-33-18/h5,9-12H,1-4,6-8,13-14H2
InChIKeyMSHSTASJAVGPLT-UHFFFAOYSA-N
XLogP5.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 3234935) is [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is MSHSTASJAVGPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3OS/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)19(32)31-7-3-20(4-8-31)2-1-6-30(14-20)13-18-29-5-9-33-18/h5,9-12H,1-4,6-8,13-14H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-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]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 3234935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).