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

C30H29F5N2O5 — CID 6681989

IUPAC2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@H]1[C@@H](CN2CC[C@H](O)C2)O[C@@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C30H29F5N2O5/c1-15-21(13-37-10-9-20(39)12-37)41-30(42-28(15)17-7-5-16(14-38)6-8-17)18-3-2-4-19(11-18)36-29(40)22-23(31)25(33)27(35)26(34)24(22)32/h2-8,11,15,20-21,28,30,38-39H,9-10,12-14H2,1H3,(H,36,40)/t15-,20-,21+,28+,30+/m0/s1
InChIKeyDWRYDMMBKBOVPF-WVPMSILBSA-N
MW592.56 g/mol
LogP4.98
Rot. Bonds7

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

2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6681989) has the molecular formula C30H29F5N2O5 and a molecular weight of 592.56 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6681989
Molecular FormulaC30H29F5N2O5
Molecular Weight592.56 g/mol
Exact Mass592.20
IUPAC Name2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@H]1[C@@H](CN2CC[C@H](O)C2)O[C@@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C30H29F5N2O5/c1-15-21(13-37-10-9-20(39)12-37)41-30(42-28(15)17-7-5-16(14-38)6-8-17)18-3-2-4-19(11-18)36-29(40)22-23(31)25(33)27(35)26(34)24(22)32/h2-8,11,15,20-21,28,30,38-39H,9-10,12-14H2,1H3,(H,36,40)/t15-,20-,21+,28+,30+/m0/s1
InChIKeyDWRYDMMBKBOVPF-WVPMSILBSA-N
XLogP4.98
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide with MolForge

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Related Compounds

2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 5079614
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681987
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680468
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
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4282562
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6682017
N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6688426
N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
CID 6687508
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4133604
4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6704105
prop-2-enyl N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
CID 6705194
2,2,2-trichloro-N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6682077

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 6681989) is 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is C[C@H]1[C@@H](CN2CC[C@H](O)C2)O[C@@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is DWRYDMMBKBOVPF-WVPMSILBSA-N. The full InChI is InChI=1S/C30H29F5N2O5/c1-15-21(13-37-10-9-20(39)12-37)41-30(42-28(15)17-7-5-16(14-38)6-8-17)18-3-2-4-19(11-18)36-29(40)22-23(31)25(33)27(35)26(34)24(22)32/h2-8,11,15,20-21,28,30,38-39H,9-10,12-14H2,1H3,(H,36,40)/t15-,20-,21+,28+,30+/m0/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 592.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6681989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).