N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C25H25F3N8O3S — CID 118640324

IUPACN-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1
InChIInChI=1S/C25H25F3N8O3S/c1-16-8-9-18(13-29-16)14-31-23(38)24-34-33-21(40-24)7-2-3-10-36-15-20(32-35-36)22(37)30-12-17-5-4-6-19(11-17)39-25(26,27)28/h4-6,8-9,11,13,15H,2-3,7,10,12,14H2,1H3,(H,30,37)(H,31,38)
InChIKeyQRHHZNIOXHBICU-UHFFFAOYSA-N
MW574.59 g/mol
LogP3.61
Rot. Bonds12

About N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640324) has the molecular formula C25H25F3N8O3S and a molecular weight of 574.59 g/mol. Its IUPAC name is N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640324
Molecular FormulaC25H25F3N8O3S
Molecular Weight574.59 g/mol
Exact Mass574.17
IUPAC NameN-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1
InChIInChI=1S/C25H25F3N8O3S/c1-16-8-9-18(13-29-16)14-31-23(38)24-34-33-21(40-24)7-2-3-10-36-15-20(32-35-36)22(37)30-12-17-5-4-6-19(11-17)39-25(26,27)28/h4-6,8-9,11,13,15H,2-3,7,10,12,14H2,1H3,(H,30,37)(H,31,38)
InChIKeyQRHHZNIOXHBICU-UHFFFAOYSA-N
XLogP3.61
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640324) is N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1.
What is the InChIKey of N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QRHHZNIOXHBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3S/c1-16-8-9-18(13-29-16)14-31-23(38)24-34-33-21(40-24)7-2-3-10-36-15-20(32-35-36)22(37)30-12-17-5-4-6-19(11-17)39-25(26,27)28/h4-6,8-9,11,13,15H,2-3,7,10,12,14H2,1H3,(H,30,37)(H,31,38).
What are the key properties of N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-3-pyridinyl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).