N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide

C36H51F2NO4 — CID 53469388

IUPACN-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C36H51F2NO4/c1-20-13-25(18-39(21(2)40)17-22-14-23(37)16-24(38)15-22)43-30-29(20)33(5)11-12-36-19-35(36)10-9-28(41)32(3,4)26(35)7-8-27(36)34(33,6)31(30)42/h14-16,20,25-31,41-42H,7-13,17-19H2,1-6H3/t20-,25?,26+,27?,28+,29+,30?,31+,33-,34-,35-,36+/m1/s1
InChIKeyYEKBWJLUOOJQDM-HRGAFKKOSA-N
MW599.80 g/mol
LogP6.49
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide

N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide (PubChem CID 53469388) has the molecular formula C36H51F2NO4 and a molecular weight of 599.80 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide
PubChem CID53469388
Molecular FormulaC36H51F2NO4
Molecular Weight599.80 g/mol
Exact Mass599.38
IUPAC NameN-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C36H51F2NO4/c1-20-13-25(18-39(21(2)40)17-22-14-23(37)16-24(38)15-22)43-30-29(20)33(5)11-12-36-19-35(36)10-9-28(41)32(3,4)26(35)7-8-27(36)34(33,6)31(30)42/h14-16,20,25-31,41-42H,7-13,17-19H2,1-6H3/t20-,25?,26+,27?,28+,29+,30?,31+,33-,34-,35-,36+/m1/s1
InChIKeyYEKBWJLUOOJQDM-HRGAFKKOSA-N
XLogP6.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide (CID 53469388) is N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide is CC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
The InChIKey is YEKBWJLUOOJQDM-HRGAFKKOSA-N. The full InChI is InChI=1S/C36H51F2NO4/c1-20-13-25(18-39(21(2)40)17-22-14-23(37)16-24(38)15-22)43-30-29(20)33(5)11-12-36-19-35(36)10-9-28(41)32(3,4)26(35)7-8-27(36)34(33,6)31(30)42/h14-16,20,25-31,41-42H,7-13,17-19H2,1-6H3/t20-,25?,26+,27?,28+,29+,30?,31+,33-,34-,35-,36+/m1/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide has a molecular weight of 599.80 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide is sourced from PubChem (CID 53469388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).