4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C26H30F3N3O2S — CID 3283577

IUPAC4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H30F3N3O2S/c1-24(2,3)19-6-4-18(5-7-19)22(33)32-16-17-35-25(32)12-14-31(15-13-25)23(34)30-21-10-8-20(9-11-21)26(27,28)29/h4-11H,12-17H2,1-3H3,(H,30,34)
InChIKeyACICQRFPRYSXCP-UHFFFAOYSA-N
MW505.61 g/mol
LogP6.22
Rot. Bonds2

About 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3283577) has the molecular formula C26H30F3N3O2S and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3283577
Molecular FormulaC26H30F3N3O2S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Name4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H30F3N3O2S/c1-24(2,3)19-6-4-18(5-7-19)22(33)32-16-17-35-25(32)12-14-31(15-13-25)23(34)30-21-10-8-20(9-11-21)26(27,28)29/h4-11H,12-17H2,1-3H3,(H,30,34)
InChIKeyACICQRFPRYSXCP-UHFFFAOYSA-N
XLogP6.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3283577) is 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CC(C)(C)c1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ACICQRFPRYSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2S/c1-24(2,3)19-6-4-18(5-7-19)22(33)32-16-17-35-25(32)12-14-31(15-13-25)23(34)30-21-10-8-20(9-11-21)26(27,28)29/h4-11H,12-17H2,1-3H3,(H,30,34).
What are the key properties of 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3283577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).