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

C25H26F3N9O3 — CID 118646332

IUPACN-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1
InChIInChI=1S/C25H26F3N9O3/c1-40-20-6-4-5-17(11-20)13-30-23(38)21-15-36(34-32-21)9-2-3-10-37-16-22(33-35-37)24(39)31-14-19-12-18(7-8-29-19)25(26,27)28/h4-8,11-12,15-16H,2-3,9-10,13-14H2,1H3,(H,30,38)(H,31,39)
InChIKeyCLMMKDFGUXIQIA-UHFFFAOYSA-N
MW557.54 g/mol
LogP2.63
Rot. Bonds12

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

N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646332) has the molecular formula C25H26F3N9O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118646332
Molecular FormulaC25H26F3N9O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1
InChIInChI=1S/C25H26F3N9O3/c1-40-20-6-4-5-17(11-20)13-30-23(38)21-15-36(34-32-21)9-2-3-10-37-16-22(33-35-37)24(39)31-14-19-12-18(7-8-29-19)25(26,27)28/h4-8,11-12,15-16H,2-3,9-10,13-14H2,1H3,(H,30,38)(H,31,39)
InChIKeyCLMMKDFGUXIQIA-UHFFFAOYSA-N
XLogP2.63
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 52.63
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-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646332) is N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is CLMMKDFGUXIQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O3/c1-40-20-6-4-5-17(11-20)13-30-23(38)21-15-36(34-32-21)9-2-3-10-37-16-22(33-35-37)24(39)31-14-19-12-18(7-8-29-19)25(26,27)28/h4-8,11-12,15-16H,2-3,9-10,13-14H2,1H3,(H,30,38)(H,31,39).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).