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

C28H24F5N5O4S — CID 6705419

IUPAC2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@@H]1[C@H](CSc2nnnn2C)O[C@H](c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C28H24F5N5O4S/c1-13-18(12-43-28-35-36-37-38(28)2)41-27(42-25(13)15-5-3-14(11-39)4-6-15)16-7-9-17(10-8-16)34-26(40)19-20(29)22(31)24(33)23(32)21(19)30/h3-10,13,18,25,27,39H,11-12H2,1-2H3,(H,34,40)/t13-,18+,25+,27+/m1/s1
InChIKeyXSNVHHKIEOCFEK-VKJCMAQASA-N
MW621.59 g/mol
LogP5.23
Rot. Bonds8

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

2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6705419) has the molecular formula C28H24F5N5O4S and a molecular weight of 621.59 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6705419
Molecular FormulaC28H24F5N5O4S
Molecular Weight621.59 g/mol
Exact Mass621.15
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@@H]1[C@H](CSc2nnnn2C)O[C@H](c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C28H24F5N5O4S/c1-13-18(12-43-28-35-36-37-38(28)2)41-27(42-25(13)15-5-3-14(11-39)4-6-15)16-7-9-17(10-8-16)34-26(40)19-20(29)22(31)24(33)23(32)21(19)30/h3-10,13,18,25,27,39H,11-12H2,1-2H3,(H,34,40)/t13-,18+,25+,27+/m1/s1
InChIKeyXSNVHHKIEOCFEK-VKJCMAQASA-N
XLogP5.23
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide with MolForge

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Related Compounds

2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4997751
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6688949
2,3,4,5,6-pentafluoro-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704165
prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 5228233
2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4277563
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6705422
2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705507
[(2S)-1-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6704317
1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4188901
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6706040
2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6688076
1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6683216

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6705419) is 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is C[C@@H]1[C@H](CSc2nnnn2C)O[C@H](c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is XSNVHHKIEOCFEK-VKJCMAQASA-N. The full InChI is InChI=1S/C28H24F5N5O4S/c1-13-18(12-43-28-35-36-37-38(28)2)41-27(42-25(13)15-5-3-14(11-39)4-6-15)16-7-9-17(10-8-16)34-26(40)19-20(29)22(31)24(33)23(32)21(19)30/h3-10,13,18,25,27,39H,11-12H2,1-2H3,(H,34,40)/t13-,18+,25+,27+/m1/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 621.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6705419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).