N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide

C24H27F2NO4 — CID 155987148

IUPACN-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
SMILESCOc1ccc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)cc1OC(F)F
InChIInChI=1S/C24H27F2NO4/c1-29-20-12-11-16(13-22(20)31-24(25)26)21-14-18(17-9-5-6-10-19(17)30-21)27-23(28)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-19,21,24H,5-6,9-10,14H2,1H3,(H,27,28)/t17-,18+,19+,21+/m0/s1
InChIKeyAKSMNZYHTLJDJQ-QEUVDIPISA-N
MW431.48 g/mol
LogP5.12
Rot. Bonds6

About N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide

N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide (PubChem CID 155987148) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
PubChem CID155987148
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC NameN-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
SMILESCOc1ccc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)cc1OC(F)F
InChIInChI=1S/C24H27F2NO4/c1-29-20-12-11-16(13-22(20)31-24(25)26)21-14-18(17-9-5-6-10-19(17)30-21)27-23(28)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-19,21,24H,5-6,9-10,14H2,1H3,(H,27,28)/t17-,18+,19+,21+/m0/s1
InChIKeyAKSMNZYHTLJDJQ-QEUVDIPISA-N
XLogP5.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide (CID 155987148) is N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide is COc1ccc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)cc1OC(F)F.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The InChIKey is AKSMNZYHTLJDJQ-QEUVDIPISA-N. The full InChI is InChI=1S/C24H27F2NO4/c1-29-20-12-11-16(13-22(20)31-24(25)26)21-14-18(17-9-5-6-10-19(17)30-21)27-23(28)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-19,21,24H,5-6,9-10,14H2,1H3,(H,27,28)/t17-,18+,19+,21+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide has a molecular weight of 431.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 155987148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).