N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C19H23FN4O — CID 98445975

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O/c1-11(17-10-13-3-4-14(17)9-13)21-19(25)18-22-12(2)24(23-18)16-7-5-15(20)6-8-16/h5-8,11,13-14,17H,3-4,9-10H2,1-2H3,(H,21,25)/t11-,13-,14-,17-/m0/s1
InChIKeyFCKRMHQUFMLUDI-MJFSBKNWSA-N
MW342.42 g/mol
LogP3.27
Rot. Bonds4

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 98445975) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID98445975
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O/c1-11(17-10-13-3-4-14(17)9-13)21-19(25)18-22-12(2)24(23-18)16-7-5-15(20)6-8-16/h5-8,11,13-14,17H,3-4,9-10H2,1-2H3,(H,21,25)/t11-,13-,14-,17-/m0/s1
InChIKeyFCKRMHQUFMLUDI-MJFSBKNWSA-N
XLogP3.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514501
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-5-fluorobenzamide
CID 24699631
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 98297174
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 98297172
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279628
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535
5-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-3,5-dicarboxamide
CID 124825401
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 98288782
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 124823285

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 98445975) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FCKRMHQUFMLUDI-MJFSBKNWSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-11(17-10-13-3-4-14(17)9-13)21-19(25)18-22-12(2)24(23-18)16-7-5-15(20)6-8-16/h5-8,11,13-14,17H,3-4,9-10H2,1-2H3,(H,21,25)/t11-,13-,14-,17-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 98445975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).