N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C24H21F5N8O3S — CID 118640652

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)s1
InChIInChI=1S/C24H21F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-18-17(26)5-2-8-30-18)6-7-21-34-35-23(41-21)32-20(38)10-14-3-1-4-16(9-14)40-24(27,28)29/h1-5,8-9,13,15H,6-7,10-12H2,(H,31,39)(H,32,35,38)
InChIKeyRTOUAEQUPVKMTQ-UHFFFAOYSA-N
MW596.54 g/mol
LogP3.64
Rot. Bonds12

About N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640652) has the molecular formula C24H21F5N8O3S and a molecular weight of 596.54 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
PubChem CID118640652
Molecular FormulaC24H21F5N8O3S
Molecular Weight596.54 g/mol
Exact Mass596.14
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)s1
InChIInChI=1S/C24H21F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-18-17(26)5-2-8-30-18)6-7-21-34-35-23(41-21)32-20(38)10-14-3-1-4-16(9-14)40-24(27,28)29/h1-5,8-9,13,15H,6-7,10-12H2,(H,31,39)(H,32,35,38)
InChIKeyRTOUAEQUPVKMTQ-UHFFFAOYSA-N
XLogP3.64
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640652) is N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)s1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The InChIKey is RTOUAEQUPVKMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-18-17(26)5-2-8-30-18)6-7-21-34-35-23(41-21)32-20(38)10-14-3-1-4-16(9-14)40-24(27,28)29/h1-5,8-9,13,15H,6-7,10-12H2,(H,31,39)(H,32,35,38).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 596.54 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).