N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide

C25H23Cl2FN4O3 — CID 19448653

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)o2)c(C(C)C)cc1Cl
InChIInChI=1S/C25H23Cl2FN4O3/c1-14(2)19-10-20(26)15(3)8-23(19)34-12-18-6-7-22(35-18)24(33)30-25-29-13-32(31-25)11-16-4-5-17(28)9-21(16)27/h4-10,13-14H,11-12H2,1-3H3,(H,30,31,33)
InChIKeyATCNDWQBQZXSFR-UHFFFAOYSA-N
MW517.39 g/mol
LogP6.63
Rot. Bonds8

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19448653) has the molecular formula C25H23Cl2FN4O3 and a molecular weight of 517.39 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
PubChem CID19448653
Molecular FormulaC25H23Cl2FN4O3
Molecular Weight517.39 g/mol
Exact Mass516.11
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)o2)c(C(C)C)cc1Cl
InChIInChI=1S/C25H23Cl2FN4O3/c1-14(2)19-10-20(26)15(3)8-23(19)34-12-18-6-7-22(35-18)24(33)30-25-29-13-32(31-25)11-16-4-5-17(28)9-21(16)27/h4-10,13-14H,11-12H2,1-3H3,(H,30,31,33)
InChIKeyATCNDWQBQZXSFR-UHFFFAOYSA-N
XLogP6.63
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.39
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide with MolForge

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Related Compounds

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19448658
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19402946
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19448655
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463364
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453287
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19453022
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19458998
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393451
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461476
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19447024
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455100
5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19459355

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide (CID 19448653) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)o2)c(C(C)C)cc1Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is ATCNDWQBQZXSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3/c1-14(2)19-10-20(26)15(3)8-23(19)34-12-18-6-7-22(35-18)24(33)30-25-29-13-32(31-25)11-16-4-5-17(28)9-21(16)27/h4-10,13-14H,11-12H2,1-3H3,(H,30,31,33).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 517.39 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19448653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).