methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate

C19H22F3N3O6S — CID 66918788

IUPACmethyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
SMILESCOCc1cn(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)OC)C3)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C19H22F3N3O6S/c1-29-10-11-9-25(24-23-11)12-4-5-17(15(6-12)19(20,21)22)32(27,28)13-7-14(18(26)31-3)16(8-13)30-2/h4-6,9,13-14,16H,7-8,10H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyZFJHNDXNDSGUIL-DZKIICNBSA-N
MW477.46 g/mol
LogP2.17
Rot. Bonds7

About methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate

methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate (PubChem CID 66918788) has the molecular formula C19H22F3N3O6S and a molecular weight of 477.46 g/mol. Its IUPAC name is methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
PubChem CID66918788
Molecular FormulaC19H22F3N3O6S
Molecular Weight477.46 g/mol
Exact Mass477.12
IUPAC Namemethyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
SMILESCOCc1cn(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)OC)C3)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C19H22F3N3O6S/c1-29-10-11-9-25(24-23-11)12-4-5-17(15(6-12)19(20,21)22)32(27,28)13-7-14(18(26)31-3)16(8-13)30-2/h4-6,9,13-14,16H,7-8,10H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyZFJHNDXNDSGUIL-DZKIICNBSA-N
XLogP2.17
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate (CID 66918788) is methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate is COCc1cn(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)OC)C3)c(C(F)(F)F)c2)nn1.
What is the InChIKey of methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
The InChIKey is ZFJHNDXNDSGUIL-DZKIICNBSA-N. The full InChI is InChI=1S/C19H22F3N3O6S/c1-29-10-11-9-25(24-23-11)12-4-5-17(15(6-12)19(20,21)22)32(27,28)13-7-14(18(26)31-3)16(8-13)30-2/h4-6,9,13-14,16H,7-8,10H2,1-3H3/t13-,14-,16-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate has a molecular weight of 477.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 66918788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).