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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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).