N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide

C15H16F4N2O5 — CID 119037234

IUPACN-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC2CCC(F)(F)C2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H16F4N2O5/c1-25-11-4-9(10(21(23)24)5-12(11)26-14(16)17)13(22)20-7-8-2-3-15(18,19)6-8/h4-5,8,14H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyKSWAPXXCWVXGNN-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.37
Rot. Bonds7

About N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide

N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide (PubChem CID 119037234) has the molecular formula C15H16F4N2O5 and a molecular weight of 380.29 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
PubChem CID119037234
Molecular FormulaC15H16F4N2O5
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC2CCC(F)(F)C2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H16F4N2O5/c1-25-11-4-9(10(21(23)24)5-12(11)26-14(16)17)13(22)20-7-8-2-3-15(18,19)6-8/h4-5,8,14H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyKSWAPXXCWVXGNN-UHFFFAOYSA-N
XLogP3.37
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
2-amino-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-methoxybenzamide
CID 166391046
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 46585013
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732295
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108816
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide (CID 119037234) is N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide is COc1cc(C(=O)NCC2CCC(F)(F)C2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
The InChIKey is KSWAPXXCWVXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O5/c1-25-11-4-9(10(21(23)24)5-12(11)26-14(16)17)13(22)20-7-8-2-3-15(18,19)6-8/h4-5,8,14H,2-3,6-7H2,1H3,(H,20,22).
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide has a molecular weight of 380.29 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 119037234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).