5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide

C14H18F3N5O3 — CID 133486819

IUPAC5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)8-21-3-1-9(2-4-21)6-19-13-11(12(18)23)5-10(7-20-13)22(24)25/h5,7,9H,1-4,6,8H2,(H2,18,23)(H,19,20)
InChIKeyRPPDAUNICFPYAF-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.77
Rot. Bonds6

About 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide

5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide (PubChem CID 133486819) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
PubChem CID133486819
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)8-21-3-1-9(2-4-21)6-19-13-11(12(18)23)5-10(7-20-13)22(24)25/h5,7,9H,1-4,6,8H2,(H2,18,23)(H,19,20)
InChIKeyRPPDAUNICFPYAF-UHFFFAOYSA-N
XLogP1.77
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide (CID 133486819) is 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide is NC(=O)c1cc([N+](=O)[O-])cnc1NCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide?
The InChIKey is RPPDAUNICFPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c15-14(16,17)8-21-3-1-9(2-4-21)6-19-13-11(12(18)23)5-10(7-20-13)22(24)25/h5,7,9H,1-4,6,8H2,(H2,18,23)(H,19,20).
What are the key properties of 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide?
5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 361.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 133486819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).