N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C23H20ClF6N3O2S — CID 42774108

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H20ClF6N3O2S/c24-17-3-1-2-14(10-17)19(34)33-8-9-36-21(33)4-6-32(7-5-21)20(35)31-18-12-15(22(25,26)27)11-16(13-18)23(28,29)30/h1-3,10-13H,4-9H2,(H,31,35)
InChIKeyHTHPBRBRCFXGLU-UHFFFAOYSA-N
MW551.94 g/mol
LogP6.59
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 42774108) has the molecular formula C23H20ClF6N3O2S and a molecular weight of 551.94 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID42774108
Molecular FormulaC23H20ClF6N3O2S
Molecular Weight551.94 g/mol
Exact Mass551.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H20ClF6N3O2S/c24-17-3-1-2-14(10-17)19(34)33-8-9-36-21(33)4-6-32(7-5-21)20(35)31-18-12-15(22(25,26)27)11-16(13-18)23(28,29)30/h1-3,10-13H,4-9H2,(H,31,35)
InChIKeyHTHPBRBRCFXGLU-UHFFFAOYSA-N
XLogP6.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5031909
4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3956724
4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3970780
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 4663554
N-(4-ethylphenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3391002
(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3529522
4-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3876962
4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3955858
4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3881724

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 42774108) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is HTHPBRBRCFXGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O2S/c24-17-3-1-2-14(10-17)19(34)33-8-9-36-21(33)4-6-32(7-5-21)20(35)31-18-12-15(22(25,26)27)11-16(13-18)23(28,29)30/h1-3,10-13H,4-9H2,(H,31,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 551.94 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42774108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).