N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

C21H29F2NO4 — CID 110153080

IUPACN-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCOc1cccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F
InChIInChI=1S/C21H29F2NO4/c1-12-8-9-15-17(10-12)27-18(11-21(15,3)24-13(2)25)14-6-5-7-16(26-4)19(14)28-20(22)23/h5-7,12,15,17-18,20H,8-11H2,1-4H3,(H,24,25)/t12-,15-,17-,18-,21+/m1/s1
InChIKeyNZFMCUXCBQLRHV-FQVLQTIRSA-N
MW397.46 g/mol
LogP4.46
Rot. Bonds5

About N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110153080) has the molecular formula C21H29F2NO4 and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110153080
Molecular FormulaC21H29F2NO4
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCOc1cccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F
InChIInChI=1S/C21H29F2NO4/c1-12-8-9-15-17(10-12)27-18(11-21(15,3)24-13(2)25)14-6-5-7-16(26-4)19(14)28-20(22)23/h5-7,12,15,17-18,20H,8-11H2,1-4H3,(H,24,25)/t12-,15-,17-,18-,21+/m1/s1
InChIKeyNZFMCUXCBQLRHV-FQVLQTIRSA-N
XLogP4.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110153080) is N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is COc1cccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is NZFMCUXCBQLRHV-FQVLQTIRSA-N. The full InChI is InChI=1S/C21H29F2NO4/c1-12-8-9-15-17(10-12)27-18(11-21(15,3)24-13(2)25)14-6-5-7-16(26-4)19(14)28-20(22)23/h5-7,12,15,17-18,20H,8-11H2,1-4H3,(H,24,25)/t12-,15-,17-,18-,21+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110153080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).