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]-2-methylpropanamide

C23H33F2NO4 — CID 110153081

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]-2-methylpropanamide
SMILESCOc1cccc([C@H]2C[C@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F
InChIInChI=1S/C23H33F2NO4/c1-13(2)21(27)26-23(4)12-19(29-18-11-14(3)9-10-16(18)23)15-7-6-8-17(28-5)20(15)30-22(24)25/h6-8,13-14,16,18-19,22H,9-12H2,1-5H3,(H,26,27)/t14-,16-,18-,19-,23+/m1/s1
InChIKeyPBJNTXWTLAUVFB-UHLNSYOLSA-N
MW425.52 g/mol
LogP5.09
Rot. Bonds6

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]-2-methylpropanamide

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]-2-methylpropanamide (PubChem CID 110153081) has the molecular formula C23H33F2NO4 and a molecular weight of 425.52 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]-2-methylpropanamide.

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]-2-methylpropanamide
PubChem CID110153081
Molecular FormulaC23H33F2NO4
Molecular Weight425.52 g/mol
Exact Mass425.24
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]-2-methylpropanamide
SMILESCOc1cccc([C@H]2C[C@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)c1OC(F)F
InChIInChI=1S/C23H33F2NO4/c1-13(2)21(27)26-23(4)12-19(29-18-11-14(3)9-10-16(18)23)15-7-6-8-17(28-5)20(15)30-22(24)25/h6-8,13-14,16,18-19,22H,9-12H2,1-5H3,(H,26,27)/t14-,16-,18-,19-,23+/m1/s1
InChIKeyPBJNTXWTLAUVFB-UHLNSYOLSA-N
XLogP5.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.09
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]-2-methylpropanamide 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]-2-methylpropanamide?
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]-2-methylpropanamide (CID 110153081) 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]-2-methylpropanamide.
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]-2-methylpropanamide?
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]-2-methylpropanamide is COc1cccc([C@H]2C[C@](C)(NC(=O)C(C)C)[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]-2-methylpropanamide?
The InChIKey is PBJNTXWTLAUVFB-UHLNSYOLSA-N. The full InChI is InChI=1S/C23H33F2NO4/c1-13(2)21(27)26-23(4)12-19(29-18-11-14(3)9-10-16(18)23)15-7-6-8-17(28-5)20(15)30-22(24)25/h6-8,13-14,16,18-19,22H,9-12H2,1-5H3,(H,26,27)/t14-,16-,18-,19-,23+/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]-2-methylpropanamide?
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]-2-methylpropanamide has a molecular weight of 425.52 g/mol, XLogP of 5.09, 6 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]-2-methylpropanamide is sourced from PubChem (CID 110153081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).