N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

C22H18F4N4OS — CID 57404356

IUPACN-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(F)c3[nH]ccc23)s1
InChIInChI=1S/C22H18F4N4OS/c1-2-3-12-30(20(31)13-4-6-14(7-5-13)22(24,25)26)21-29-28-19(32-21)16-8-9-17(23)18-15(16)10-11-27-18/h4-11,27H,2-3,12H2,1H3
InChIKeyLBPNQIQFZXWLAX-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.29
Rot. Bonds6

About N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 57404356) has the molecular formula C22H18F4N4OS and a molecular weight of 462.47 g/mol. Its IUPAC name is N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID57404356
Molecular FormulaC22H18F4N4OS
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC NameN-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(F)c3[nH]ccc23)s1
InChIInChI=1S/C22H18F4N4OS/c1-2-3-12-30(20(31)13-4-6-14(7-5-13)22(24,25)26)21-29-28-19(32-21)16-8-9-17(23)18-15(16)10-11-27-18/h4-11,27H,2-3,12H2,1H3
InChIKeyLBPNQIQFZXWLAX-UHFFFAOYSA-N
XLogP6.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 57404356) is N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(F)c3[nH]ccc23)s1.
What is the InChIKey of N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is LBPNQIQFZXWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4OS/c1-2-3-12-30(20(31)13-4-6-14(7-5-13)22(24,25)26)21-29-28-19(32-21)16-8-9-17(23)18-15(16)10-11-27-18/h4-11,27H,2-3,12H2,1H3.
What are the key properties of N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 462.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57404356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).