N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide

C36H53F2NO4 — CID 163752250

IUPACN-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-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@@]4(CCC[C@]21C)C3
InChIInChI=1S/C36H53F2NO4/c1-21-14-27(20-39(22(2)40)19-23-15-25(37)17-26(38)16-23)43-31-30(21)34(5)11-7-12-36-13-10-29(41)33(3,4)28(36)9-8-24(18-36)35(34,6)32(31)42/h15-17,21,24,27-32,41-42H,7-14,18-20H2,1-6H3/t21-,24?,27?,28+,29+,30+,31?,32+,34-,35-,36+/m1/s1
InChIKeyLQZPQIKHNBCFMU-XMKLEZAJSA-N
MW601.82 g/mol
LogP6.88
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide

N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide (PubChem CID 163752250) has the molecular formula C36H53F2NO4 and a molecular weight of 601.82 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide
PubChem CID163752250
Molecular FormulaC36H53F2NO4
Molecular Weight601.82 g/mol
Exact Mass601.39
IUPAC NameN-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-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@@]4(CCC[C@]21C)C3
InChIInChI=1S/C36H53F2NO4/c1-21-14-27(20-39(22(2)40)19-23-15-25(37)17-26(38)16-23)43-31-30(21)34(5)11-7-12-36-13-10-29(41)33(3,4)28(36)9-8-24(18-36)35(34,6)32(31)42/h15-17,21,24,27-32,41-42H,7-14,18-20H2,1-6H3/t21-,24?,27?,28+,29+,30+,31?,32+,34-,35-,36+/m1/s1
InChIKeyLQZPQIKHNBCFMU-XMKLEZAJSA-N
XLogP6.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.82
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-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,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide (CID 163752250) is N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-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@@]4(CCC[C@]21C)C3.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide?
The InChIKey is LQZPQIKHNBCFMU-XMKLEZAJSA-N. The full InChI is InChI=1S/C36H53F2NO4/c1-21-14-27(20-39(22(2)40)19-23-15-25(37)17-26(38)16-23)43-31-30(21)34(5)11-7-12-36-13-10-29(41)33(3,4)28(36)9-8-24(18-36)35(34,6)32(31)42/h15-17,21,24,27-32,41-42H,7-14,18-20H2,1-6H3/t21-,24?,27?,28+,29+,30+,31?,32+,34-,35-,36+/m1/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide?
N-[(3,5-difluorophenyl)methyl]-N-[[(1S,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide has a molecular weight of 601.82 g/mol, XLogP of 6.88, 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,5R,6R,7R,12R,13S,17R,19S)-12,19-dihydroxy-5,7,13,18,18-pentamethyl-10-oxapentacyclo[12.7.1.01,17.05,13.06,11]docosan-9-yl]methyl]acetamide is sourced from PubChem (CID 163752250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).