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

C26H29F3IN9O3 — CID 146527007

IUPAC1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide
SMILESCN1NN(CCCCn2cc(C(=O)NCc3ccnc(C(F)(F)F)c3)nn2)C=C1C(=O)NCc1cccc(OCI)c1
InChIInChI=1S/C26H29F3IN9O3/c1-37-22(25(41)33-13-18-5-4-6-20(11-18)42-17-30)16-39(36-37)10-3-2-9-38-15-21(34-35-38)24(40)32-14-19-7-8-31-23(12-19)26(27,28)29/h4-8,11-12,15-16,36H,2-3,9-10,13-14,17H2,1H3,(H,32,40)(H,33,41)
InChIKeyOKBQNQKNMFJPCW-UHFFFAOYSA-N
MW699.48 g/mol
LogP3.00
Rot. Bonds13

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

1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 146527007) has the molecular formula C26H29F3IN9O3 and a molecular weight of 699.48 g/mol. Its IUPAC name is 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID146527007
Molecular FormulaC26H29F3IN9O3
Molecular Weight699.48 g/mol
Exact Mass699.14
IUPAC Name1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide
SMILESCN1NN(CCCCn2cc(C(=O)NCc3ccnc(C(F)(F)F)c3)nn2)C=C1C(=O)NCc1cccc(OCI)c1
InChIInChI=1S/C26H29F3IN9O3/c1-37-22(25(41)33-13-18-5-4-6-20(11-18)42-17-30)16-39(36-37)10-3-2-9-38-15-21(34-35-38)24(40)32-14-19-7-8-31-23(12-19)26(27,28)29/h4-8,11-12,15-16,36H,2-3,9-10,13-14,17H2,1H3,(H,32,40)(H,33,41)
InChIKeyOKBQNQKNMFJPCW-UHFFFAOYSA-N
XLogP3.00
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
CID 146527248
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
CID 146527470
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818
N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527547
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide (CID 146527007) is 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide is CN1NN(CCCCn2cc(C(=O)NCc3ccnc(C(F)(F)F)c3)nn2)C=C1C(=O)NCc1cccc(OCI)c1.
What is the InChIKey of 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is OKBQNQKNMFJPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3IN9O3/c1-37-22(25(41)33-13-18-5-4-6-20(11-18)42-17-30)16-39(36-37)10-3-2-9-38-15-21(34-35-38)24(40)32-14-19-7-8-31-23(12-19)26(27,28)29/h4-8,11-12,15-16,36H,2-3,9-10,13-14,17H2,1H3,(H,32,40)(H,33,41).
What are the key properties of 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide?
1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 699.48 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 146527007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).