N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine

C17H18F2N4O3 — CID 133325739

IUPACN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C17H18F2N4O3/c18-17(19)26-14-7-5-13(6-8-14)22-10-2-3-12(11-22)21-16-15(23(24)25)4-1-9-20-16/h1,4-9,12,17H,2-3,10-11H2,(H,20,21)
InChIKeyXJRFNFAUEMYMLB-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.67
Rot. Bonds6

About N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine

N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine (PubChem CID 133325739) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine
PubChem CID133325739
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C17H18F2N4O3/c18-17(19)26-14-7-5-13(6-8-14)22-10-2-3-12(11-22)21-16-15(23(24)25)4-1-9-20-16/h1,4-9,12,17H,2-3,10-11H2,(H,20,21)
InChIKeyXJRFNFAUEMYMLB-UHFFFAOYSA-N
XLogP3.67
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine
CID 133438863
N-[1-(2-fluoroethyl)piperidin-3-yl]-3-nitropyridin-2-amine
CID 126821677
2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide
CID 133325741
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133325736
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602
N-[(3R)-1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide
CID 96568176
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylsulfanylacetamide
CID 71994057
(3S)-N-[(3R)-1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]oxolane-3-carboxamide
CID 129378077

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine (CID 133325739) is N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NC1CCCN(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine?
The InChIKey is XJRFNFAUEMYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c18-17(19)26-14-7-5-13(6-8-14)22-10-2-3-12(11-22)21-16-15(23(24)25)4-1-9-20-16/h1,4-9,12,17H,2-3,10-11H2,(H,20,21).
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine?
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine has a molecular weight of 364.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133325739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).