[(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate

C25H27ClF3NO6 — CID 71078275

IUPAC[(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate
SMILESCNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC(=O)C(F)(F)F)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1
InChIInChI=1S/C25H27ClF3NO6/c1-30-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)26)22-20(32)21(33)23(18(11-31)35-22)36-24(34)25(27,28)29/h5-8,10,18,20-23,30-33H,2-4,9,11H2,1H3/t18-,20-,21-,22+,23-/m1/s1
InChIKeyCYTDCBZYASPTQA-FUBOCBINSA-N
MW529.94 g/mol
LogP3.09
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate

[(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 71078275) has the molecular formula C25H27ClF3NO6 and a molecular weight of 529.94 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate
PubChem CID71078275
Molecular FormulaC25H27ClF3NO6
Molecular Weight529.94 g/mol
Exact Mass529.15
IUPAC Name[(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate
SMILESCNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC(=O)C(F)(F)F)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1
InChIInChI=1S/C25H27ClF3NO6/c1-30-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)26)22-20(32)21(33)23(18(11-31)35-22)36-24(34)25(27,28)29/h5-8,10,18,20-23,30-33H,2-4,9,11H2,1H3/t18-,20-,21-,22+,23-/m1/s1
InChIKeyCYTDCBZYASPTQA-FUBOCBINSA-N
XLogP3.09
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate (CID 71078275) is [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate is CNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC(=O)C(F)(F)F)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is CYTDCBZYASPTQA-FUBOCBINSA-N. The full InChI is InChI=1S/C25H27ClF3NO6/c1-30-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)26)22-20(32)21(33)23(18(11-31)35-22)36-24(34)25(27,28)29/h5-8,10,18,20-23,30-33H,2-4,9,11H2,1H3/t18-,20-,21-,22+,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 529.94 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71078275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).