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

C25H24F5N9O3 — CID 118640364

IUPAC1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H24F5N9O3/c1-15-2-3-16(9-31-15)10-32-23(40)22-14-39(37-35-22)12-18(26)6-7-38-13-21(34-36-38)24(41)33-11-17-8-19(4-5-20(17)27)42-25(28,29)30/h2-5,8-9,13-14,18H,6-7,10-12H2,1H3,(H,32,40)(H,33,41)
InChIKeyBJTGLSMPKFXRQZ-UHFFFAOYSA-N
MW593.52 g/mol
LogP2.90
Rot. Bonds12

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

1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640364) has the molecular formula C25H24F5N9O3 and a molecular weight of 593.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640364
Molecular FormulaC25H24F5N9O3
Molecular Weight593.52 g/mol
Exact Mass593.19
IUPAC Name1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H24F5N9O3/c1-15-2-3-16(9-31-15)10-32-23(40)22-14-39(37-35-22)12-18(26)6-7-38-13-21(34-36-38)24(41)33-11-17-8-19(4-5-20(17)27)42-25(28,29)30/h2-5,8-9,13-14,18H,6-7,10-12H2,1H3,(H,32,40)(H,33,41)
InChIKeyBJTGLSMPKFXRQZ-UHFFFAOYSA-N
XLogP2.90
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640364) is 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is BJTGLSMPKFXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N9O3/c1-15-2-3-16(9-31-15)10-32-23(40)22-14-39(37-35-22)12-18(26)6-7-38-13-21(34-36-38)24(41)33-11-17-8-19(4-5-20(17)27)42-25(28,29)30/h2-5,8-9,13-14,18H,6-7,10-12H2,1H3,(H,32,40)(H,33,41).
What are the key properties of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 593.52 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).