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

C20H20ClF2N3O4 — CID 18283868

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20ClF2N3O4/c1-12-6-8-25(9-7-12)16-4-2-13(10-17(16)26(28)29)19(27)24-14-3-5-18(15(21)11-14)30-20(22)23/h2-5,10-12,20H,6-9H2,1H3,(H,24,27)
InChIKeyMWGGFMZAABSXAD-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.34
Rot. Bonds6

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 18283868) has the molecular formula C20H20ClF2N3O4 and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID18283868
Molecular FormulaC20H20ClF2N3O4
Molecular Weight439.85 g/mol
Exact Mass439.11
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20ClF2N3O4/c1-12-6-8-25(9-7-12)16-4-2-13(10-17(16)26(28)29)19(27)24-14-3-5-18(15(21)11-14)30-20(22)23/h2-5,10-12,20H,6-9H2,1H3,(H,24,27)
InChIKeyMWGGFMZAABSXAD-UHFFFAOYSA-N
XLogP5.34
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.34
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-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4844561
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 52896657

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 18283868) is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is MWGGFMZAABSXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O4/c1-12-6-8-25(9-7-12)16-4-2-13(10-17(16)26(28)29)19(27)24-14-3-5-18(15(21)11-14)30-20(22)23/h2-5,10-12,20H,6-9H2,1H3,(H,24,27).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 439.85 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 18283868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).