2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C39H30F5N5O5S — CID 6697702

About 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6697702) has the molecular formula C39H30F5N5O5S and a molecular weight of 775.76 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6697702
• Molecular Formula: C39H30F5N5O5S
• Molecular Weight: 775.76 g/mol
• Exact Mass: 775.19
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C39H30F5N5O5S/c40-32-31(33(41)35(43)36(44)34(32)42)37(52)45-18-25-3-1-2-4-29(25)22-9-11-24(12-10-22)38-53-28(17-30(54-38)23-7-5-21(19-50)6-8-23)20-55-39-46-47-48-49(39)26-13-15-27(51)16-14-26/h1-16,28,30,38,50-51H,17-20H2,(H,45,52)/t28-,30+,38+/m0/s1
• InChIKey: XCGOYQNZKWMHKX-FDULXHIPSA-N
• XLogP: 7.49
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.76
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6697702) is 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is XCGOYQNZKWMHKX-FDULXHIPSA-N. The full InChI is InChI=1S/C39H30F5N5O5S/c40-32-31(33(41)35(43)36(44)34(32)42)37(52)45-18-25-3-1-2-4-29(25)22-9-11-24(12-10-22)38-53-28(17-30(54-38)23-7-5-21(19-50)6-8-23)20-55-39-46-47-48-49(39)26-13-15-27(51)16-14-26/h1-16,28,30,38,50-51H,17-20H2,(H,45,52)/t28-,30+,38+/m0/s1.

What are the key properties of 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 775.76 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6697702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).