N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

C24H33F2NO4 — CID 124951951

IUPACN-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(OC(F)F)c4)OCC[C@@]31C2
InChIInChI=1S/C24H33F2NO4/c1-5-6-19(28)27-21-23(2,3)15-12-16-20(30-10-9-24(16,21)13-15)14-7-8-17(29-4)18(11-14)31-22(25)26/h7-8,11,15-16,20-22H,5-6,9-10,12-13H2,1-4H3,(H,27,28)/t15-,16-,20-,21+,24-/m1/s1
InChIKeyDLAADOCAFHALDI-CHFDUSJHSA-N
MW437.53 g/mol
LogP5.10
Rot. Bonds7

About N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (PubChem CID 124951951) has the molecular formula C24H33F2NO4 and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
PubChem CID124951951
Molecular FormulaC24H33F2NO4
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(OC(F)F)c4)OCC[C@@]31C2
InChIInChI=1S/C24H33F2NO4/c1-5-6-19(28)27-21-23(2,3)15-12-16-20(30-10-9-24(16,21)13-15)14-7-8-17(29-4)18(11-14)31-22(25)26/h7-8,11,15-16,20-22H,5-6,9-10,12-13H2,1-4H3,(H,27,28)/t15-,16-,20-,21+,24-/m1/s1
InChIKeyDLAADOCAFHALDI-CHFDUSJHSA-N
XLogP5.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide with MolForge

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Related Compounds

N-[(1S,5S,6S,8R,10S)-5-(3,4-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124981597
3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125016414
N-[(5S,6S,8R,10S)-5-(4-fluoro-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134385
N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 110134153
N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110135043
N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 125008913
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 110134902
N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 110134405
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 124975770
N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125012125
N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 125025959
N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124991855

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (CID 124951951) is N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(OC(F)F)c4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The InChIKey is DLAADOCAFHALDI-CHFDUSJHSA-N. The full InChI is InChI=1S/C24H33F2NO4/c1-5-6-19(28)27-21-23(2,3)15-12-16-20(30-10-9-24(16,21)13-15)14-7-8-17(29-4)18(11-14)31-22(25)26/h7-8,11,15-16,20-22H,5-6,9-10,12-13H2,1-4H3,(H,27,28)/t15-,16-,20-,21+,24-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide has a molecular weight of 437.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is sourced from PubChem (CID 124951951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).