1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

C24H24F4N10O2 — CID 118640299

IUPAC1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1
InChIInChI=1S/C24H24F4N10O2/c1-15-2-5-29-18(8-15)10-31-22(39)20-13-37(35-33-20)7-4-17(25)12-38-14-21(34-36-38)23(40)32-11-19-9-16(3-6-30-19)24(26,27)28/h2-3,5-6,8-9,13-14,17H,4,7,10-12H2,1H3,(H,31,39)(H,32,40)
InChIKeyLEIJTEPOEDWRPV-UHFFFAOYSA-N
MW560.52 g/mol
LogP2.28
Rot. Bonds11

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

1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118640299) has the molecular formula C24H24F4N10O2 and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118640299
Molecular FormulaC24H24F4N10O2
Molecular Weight560.52 g/mol
Exact Mass560.20
IUPAC Name1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1
InChIInChI=1S/C24H24F4N10O2/c1-15-2-5-29-18(8-15)10-31-22(39)20-13-37(35-33-20)7-4-17(25)12-38-14-21(34-36-38)23(40)32-11-19-9-16(3-6-30-19)24(26,27)28/h2-3,5-6,8-9,13-14,17H,4,7,10-12H2,1H3,(H,31,39)(H,32,40)
InChIKeyLEIJTEPOEDWRPV-UHFFFAOYSA-N
XLogP2.28
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 52.28
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-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 118640299) is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccnc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is LEIJTEPOEDWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N10O2/c1-15-2-5-29-18(8-15)10-31-22(39)20-13-37(35-33-20)7-4-17(25)12-38-14-21(34-36-38)23(40)32-11-19-9-16(3-6-30-19)24(26,27)28/h2-3,5-6,8-9,13-14,17H,4,7,10-12H2,1H3,(H,31,39)(H,32,40).
What are the key properties of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 560.52 g/mol, XLogP of 2.28, 11 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-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).