N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide

C16H15FN4O2 — CID 39968315

IUPACN-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3n[nH]nc3c2)cc1F
InChIInChI=1S/C16H15FN4O2/c1-9(10-4-6-15(23-2)12(17)7-10)18-16(22)11-3-5-13-14(8-11)20-21-19-13/h3-9H,1-2H3,(H,18,22)(H,19,20,21)/t9-/m0/s1
InChIKeyUCVXRPYOLNWCSZ-VIFPVBQESA-N
MW314.32 g/mol
LogP2.60
Rot. Bonds4

About N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide

N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 39968315) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID39968315
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC NameN-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3n[nH]nc3c2)cc1F
InChIInChI=1S/C16H15FN4O2/c1-9(10-4-6-15(23-2)12(17)7-10)18-16(22)11-3-5-13-14(8-11)20-21-19-13/h3-9H,1-2H3,(H,18,22)(H,19,20,21)/t9-/m0/s1
InChIKeyUCVXRPYOLNWCSZ-VIFPVBQESA-N
XLogP2.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-2H-triazole-4-carboxamide
CID 124620638
N-[1-(4-tert-butylphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 133225143
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24550128
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17397646
3-acetamido-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 25438615
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 17427065
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681
4-butoxy-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 46530040
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide
CID 86914769
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 25371184

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide (CID 39968315) is N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide is COc1ccc([C@H](C)NC(=O)c2ccc3n[nH]nc3c2)cc1F.
What is the InChIKey of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is UCVXRPYOLNWCSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-9(10-4-6-15(23-2)12(17)7-10)18-16(22)11-3-5-13-14(8-11)20-21-19-13/h3-9H,1-2H3,(H,18,22)(H,19,20,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 39968315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).