N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C20H21F2N3O4 — CID 7551685

IUPACN-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3OC(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H21F2N3O4/c1-13-5-4-10-24(12-13)16-9-8-14(11-17(16)25(27)28)19(26)23-15-6-2-3-7-18(15)29-20(21)22/h2-3,6-9,11,13,20H,4-5,10,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyXAHZSXUDQCCMRE-ZDUSSCGKSA-N
MW405.40 g/mol
LogP4.68
Rot. Bonds6

About N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7551685) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7551685
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC NameN-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3OC(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H21F2N3O4/c1-13-5-4-10-24(12-13)16-9-8-14(11-17(16)25(27)28)19(26)23-15-6-2-3-7-18(15)29-20(21)22/h2-3,6-9,11,13,20H,4-5,10,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyXAHZSXUDQCCMRE-ZDUSSCGKSA-N
XLogP4.68
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.68
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

N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7551685) is N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is C[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3OC(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is XAHZSXUDQCCMRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-13-5-4-10-24(12-13)16-9-8-14(11-17(16)25(27)28)19(26)23-15-6-2-3-7-18(15)29-20(21)22/h2-3,6-9,11,13,20H,4-5,10,12H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 405.40 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7551685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).