1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C18H16F3N5O3 — CID 133326947

IUPAC1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESN#Cc1cc(N2CCCC(C(=O)NCC(F)(F)F)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)10-23-17(27)11-2-1-5-25(9-11)16-6-12(8-22)14-7-13(26(28)29)3-4-15(14)24-16/h3-4,6-7,11H,1-2,5,9-10H2,(H,23,27)
InChIKeyIEVFJFGTNSTLNJ-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133326947) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133326947
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESN#Cc1cc(N2CCCC(C(=O)NCC(F)(F)F)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)10-23-17(27)11-2-1-5-25(9-11)16-6-12(8-22)14-7-13(26(28)29)3-4-15(14)24-16/h3-4,6-7,11H,1-2,5,9-10H2,(H,23,27)
InChIKeyIEVFJFGTNSTLNJ-UHFFFAOYSA-N
XLogP2.91
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.91
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

1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
N-tert-butyl-1-(4-cyanoquinolin-2-yl)piperidine-3-carboxamide
CID 165435188
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133326947) is 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is N#Cc1cc(N2CCCC(C(=O)NCC(F)(F)F)C2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is IEVFJFGTNSTLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)10-23-17(27)11-2-1-5-25(9-11)16-6-12(8-22)14-7-13(26(28)29)3-4-15(14)24-16/h3-4,6-7,11H,1-2,5,9-10H2,(H,23,27).
What are the key properties of 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133326947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).