N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide

C18H23F2NO3 — CID 124528243

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC(F)F
InChIInChI=1S/C18H23F2NO3/c1-10(14-8-11-3-4-12(14)7-11)21-17(22)13-5-6-15(24-18(19)20)16(9-13)23-2/h5-6,9-12,14,18H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-,12-,14+/m0/s1
InChIKeyKMJLIBZVRRQDGH-ZJQBRPOHSA-N
MW339.38 g/mol
LogP3.85
Rot. Bonds6

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide (PubChem CID 124528243) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
PubChem CID124528243
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC(F)F
InChIInChI=1S/C18H23F2NO3/c1-10(14-8-11-3-4-12(14)7-11)21-17(22)13-5-6-15(24-18(19)20)16(9-13)23-2/h5-6,9-12,14,18H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-,12-,14+/m0/s1
InChIKeyKMJLIBZVRRQDGH-ZJQBRPOHSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79589931
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-3,5-dimethoxybenzamide
CID 43021469
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
CID 98124243
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 42904150
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide
CID 98706669
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 46559779
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796
[2-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364701
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364700

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide (CID 124528243) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC(F)F.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The InChIKey is KMJLIBZVRRQDGH-ZJQBRPOHSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-10(14-8-11-3-4-12(14)7-11)21-17(22)13-5-6-15(24-18(19)20)16(9-13)23-2/h5-6,9-12,14,18H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-,12-,14+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide has a molecular weight of 339.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 124528243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).