methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate

C21H22FN5O4 — CID 170050400

IUPACmethyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2cccc(C)c2)cc1
InChIInChI=1S/C21H22FN5O4/c1-13-5-4-6-15(11-13)17(12-22)31-21(29)24-19-18(25-26-27(19)2)14-7-9-16(10-8-14)23-20(28)30-3/h4-11,17H,12H2,1-3H3,(H,23,28)(H,24,29)/t17-/m1/s1
InChIKeyWTJQEZBKQLDGEB-QGZVFWFLSA-N
MW427.44 g/mol
LogP4.23
Rot. Bonds6

About methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate

methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate (PubChem CID 170050400) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate
PubChem CID170050400
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Namemethyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2cccc(C)c2)cc1
InChIInChI=1S/C21H22FN5O4/c1-13-5-4-6-15(11-13)17(12-22)31-21(29)24-19-18(25-26-27(19)2)14-7-9-16(10-8-14)23-20(28)30-3/h4-11,17H,12H2,1-3H3,(H,23,28)(H,24,29)/t17-/m1/s1
InChIKeyWTJQEZBKQLDGEB-QGZVFWFLSA-N
XLogP4.23
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate (CID 170050400) is methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2cccc(C)c2)cc1.
What is the InChIKey of methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate?
The InChIKey is WTJQEZBKQLDGEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-13-5-4-6-15(11-13)17(12-22)31-21(29)24-19-18(25-26-27(19)2)14-7-9-16(10-8-14)23-20(28)30-3/h4-11,17H,12H2,1-3H3,(H,23,28)(H,24,29)/t17-/m1/s1.
What are the key properties of methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate?
methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate has a molecular weight of 427.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 170050400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).