2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide

C19H20F2N4O4 — CID 133325741

IUPAC2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C19H20F2N4O4/c20-19(21)29-15-6-3-13(4-7-15)24-9-1-2-12(11-24)23-17-8-5-14(25(27)28)10-16(17)18(22)26/h3-8,10,12,19,23H,1-2,9,11H2,(H2,22,26)
InChIKeyZCQUDVWAEMBSIO-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.38
Rot. Bonds7

About 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide

2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide (PubChem CID 133325741) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide
PubChem CID133325741
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C19H20F2N4O4/c20-19(21)29-15-6-3-13(4-7-15)24-9-1-2-12(11-24)23-17-8-5-14(25(27)28)10-16(17)18(22)26/h3-8,10,12,19,23H,1-2,9,11H2,(H2,22,26)
InChIKeyZCQUDVWAEMBSIO-UHFFFAOYSA-N
XLogP3.38
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1-cyclohexylpiperidin-3-yl)amino]-5-nitrobenzamide
CID 133296202
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine
CID 133325739
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
5-nitro-2-(piperidin-3-ylamino)benzamide
CID 63318654
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitropyridine-3-carboxamide
CID 133411822
N-[(4-carbamoylphenyl)methyl]-2-(cyclopentylamino)-5-nitrobenzamide
CID 22467377
(3S)-N-[(3R)-1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]oxolane-3-carboxamide
CID 129378077
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide
CID 106996191
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
2-[(1-cyclohexylpiperidin-3-yl)amino]-N-methyl-5-nitrobenzamide
CID 86904420

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide?
The IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide (CID 133325741) is 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide.
What is the SMILES notation for 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide?
The canonical SMILES for 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCN(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide?
The InChIKey is ZCQUDVWAEMBSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c20-19(21)29-15-6-3-13(4-7-15)24-9-1-2-12(11-24)23-17-8-5-14(25(27)28)10-16(17)18(22)26/h3-8,10,12,19,23H,1-2,9,11H2,(H2,22,26).
What are the key properties of 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide?
2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide has a molecular weight of 406.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide is sourced from PubChem (CID 133325741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).