N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide

C23H24F3N5O3S — CID 122640777

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)c1nnnn1-c1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H24F3N5O3S/c1-14(2)20-28-29-30-31(20)19-11-16(15-4-6-18(7-5-15)23(24,25)26)10-17(12-19)21(32)27-22(3)8-9-35(33,34)13-22/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,27,32)
InChIKeyBVONAKWIOLZWBK-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.78
Rot. Bonds5

About N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 122640777) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID122640777
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)c1nnnn1-c1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H24F3N5O3S/c1-14(2)20-28-29-30-31(20)19-11-16(15-4-6-18(7-5-15)23(24,25)26)10-17(12-19)21(32)27-22(3)8-9-35(33,34)13-22/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,27,32)
InChIKeyBVONAKWIOLZWBK-UHFFFAOYSA-N
XLogP3.78
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 122640797
3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide
CID 122640785
3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 122640805
3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid
CID 157474452
N-[1-(dimethylamino)propan-2-yl]-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 90728432
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
CID 71299891
3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 66664707
N-[1-(1H-imidazol-2-yl)propyl]-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 90926757
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate
CID 122505965
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093
methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate
CID 126425416

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide (CID 122640777) is N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide is CC(C)c1nnnn1-c1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BVONAKWIOLZWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-14(2)20-28-29-30-31(20)19-11-16(15-4-6-18(7-5-15)23(24,25)26)10-17(12-19)21(32)27-22(3)8-9-35(33,34)13-22/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,27,32).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 507.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 122640777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).