4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide

C20H24ClF3N8O — CID 71218415

IUPAC4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide
SMILESCCCCNc1nc(Cl)[nH]c1C(=O)NCCCn1nnc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H24ClF3N8O/c1-2-3-9-25-17-16(27-19(21)28-17)18(33)26-10-4-11-32-30-15(29-31-32)12-13-5-7-14(8-6-13)20(22,23)24/h5-8,25H,2-4,9-12H2,1H3,(H,26,33)(H,27,28)
InChIKeyRFSARTNFRQKYRD-UHFFFAOYSA-N
MW484.91 g/mol
LogP3.69
Rot. Bonds11

About 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide

4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide (PubChem CID 71218415) has the molecular formula C20H24ClF3N8O and a molecular weight of 484.91 g/mol. Its IUPAC name is 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide
PubChem CID71218415
Molecular FormulaC20H24ClF3N8O
Molecular Weight484.91 g/mol
Exact Mass484.17
IUPAC Name4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide
SMILESCCCCNc1nc(Cl)[nH]c1C(=O)NCCCn1nnc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H24ClF3N8O/c1-2-3-9-25-17-16(27-19(21)28-17)18(33)26-10-4-11-32-30-15(29-31-32)12-13-5-7-14(8-6-13)20(22,23)24/h5-8,25H,2-4,9-12H2,1H3,(H,26,33)(H,27,28)
InChIKeyRFSARTNFRQKYRD-UHFFFAOYSA-N
XLogP3.69
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137288423
8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one
CID 70655647
example 49 [WO2007017262A1]
CID 59395852
8-cyclopentyl-1-propyl-2-[4-(trifluoromethyl)phenyl]-7H-purin-6-one
CID 137644598
6-benzyl-2-cyclopentyl-4-pentyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214381
6-benzyl-2-ethyl-4-propyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214382
6-benzyl-2-cyclopentyl-4-propyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214383
6-benzyl-2-(dimethylamino)-4-propyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214385
7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 18382502
7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 18382518
7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25059146
7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25062788

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide (CID 71218415) is 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide is CCCCNc1nc(Cl)[nH]c1C(=O)NCCCn1nnc(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide?
The InChIKey is RFSARTNFRQKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N8O/c1-2-3-9-25-17-16(27-19(21)28-17)18(33)26-10-4-11-32-30-15(29-31-32)12-13-5-7-14(8-6-13)20(22,23)24/h5-8,25H,2-4,9-12H2,1H3,(H,26,33)(H,27,28).
What are the key properties of 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide?
4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide has a molecular weight of 484.91 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-chloro-N-[3-[5-[[4-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 71218415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).