3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline

C18H20F2N4O3 — CID 133318347

IUPAC3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccnc(N3CCCCC3)c2)cc1OC(F)F
InChIInChI=1S/C18H20F2N4O3/c19-18(20)27-16-11-14(4-5-15(16)24(25)26)22-12-13-6-7-21-17(10-13)23-8-2-1-3-9-23/h4-7,10-11,18,22H,1-3,8-9,12H2
InChIKeyNEXBUHNPCCJDEZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.19
Rot. Bonds7

About 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline

3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline (PubChem CID 133318347) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
PubChem CID133318347
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccnc(N3CCCCC3)c2)cc1OC(F)F
InChIInChI=1S/C18H20F2N4O3/c19-18(20)27-16-11-14(4-5-15(16)24(25)26)22-12-13-6-7-21-17(10-13)23-8-2-1-3-9-23/h4-7,10-11,18,22H,1-3,8-9,12H2
InChIKeyNEXBUHNPCCJDEZ-UHFFFAOYSA-N
XLogP4.19
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133319279
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea
CID 86898888
4-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]pyridine-2-carboxamide
CID 119043684
4-(difluoromethoxy)-3-methoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 52554684
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433331
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline (CID 133318347) is 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline is O=[N+]([O-])c1ccc(NCc2ccnc(N3CCCCC3)c2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline?
The InChIKey is NEXBUHNPCCJDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c19-18(20)27-16-11-14(4-5-15(16)24(25)26)22-12-13-6-7-21-17(10-13)23-8-2-1-3-9-23/h4-7,10-11,18,22H,1-3,8-9,12H2.
What are the key properties of 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline?
3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline has a molecular weight of 378.38 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline is sourced from PubChem (CID 133318347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).