N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide

C20H21FN4O3 — CID 95183296

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn(-c3ccc(F)c(C)c3)nn2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-12-9-15(6-7-16(12)21)25-11-17(23-24-25)20(26)22-13(2)14-5-8-18(27-3)19(10-14)28-4/h5-11,13H,1-4H3,(H,22,26)/t13-/m0/s1
InChIKeyBYUBAONKBOUDGM-ZDUSSCGKSA-N
MW384.41 g/mol
LogP3.22
Rot. Bonds6

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide (PubChem CID 95183296) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
PubChem CID95183296
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn(-c3ccc(F)c(C)c3)nn2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-12-9-15(6-7-16(12)21)25-11-17(23-24-25)20(26)22-13(2)14-5-8-18(27-3)19(10-14)28-4/h5-11,13H,1-4H3,(H,22,26)/t13-/m0/s1
InChIKeyBYUBAONKBOUDGM-ZDUSSCGKSA-N
XLogP3.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)triazole-4-carboxamide
CID 95183306
N-[(2,5-dimethoxyphenyl)methyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332680
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,5-difluorobenzamide
CID 28560307
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 94049074
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500
1-(4-fluoro-3-methylphenyl)-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 53332669
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
6-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-2-carboxamide
CID 84580916
4-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 46828541

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide (CID 95183296) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide is COc1ccc([C@H](C)NC(=O)c2cn(-c3ccc(F)c(C)c3)nn2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
The InChIKey is BYUBAONKBOUDGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-12-9-15(6-7-16(12)21)25-11-17(23-24-25)20(26)22-13(2)14-5-8-18(27-3)19(10-14)28-4/h5-11,13H,1-4H3,(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 95183296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).