(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine

C17H20F2N4O2 — CID 118280676

IUPAC(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine
SMILESC[C@H](c1ccccc1)N1CCC(n2cc([N+](=O)[O-])cn2)C[C@@H]1C(F)F
InChIInChI=1S/C17H20F2N4O2/c1-12(13-5-3-2-4-6-13)21-8-7-14(9-16(21)17(18)19)22-11-15(10-20-22)23(24)25/h2-6,10-12,14,16-17H,7-9H2,1H3/t12-,14?,16-/m1/s1
InChIKeyDFLULGFTDCBIAC-QXDOLYAVSA-N
MW350.37 g/mol
LogP3.82
Rot. Bonds5

About (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine

(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine (PubChem CID 118280676) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine.

Molecular Properties

Compound Name(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine
PubChem CID118280676
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine
SMILESC[C@H](c1ccccc1)N1CCC(n2cc([N+](=O)[O-])cn2)C[C@@H]1C(F)F
InChIInChI=1S/C17H20F2N4O2/c1-12(13-5-3-2-4-6-13)21-8-7-14(9-16(21)17(18)19)22-11-15(10-20-22)23(24)25/h2-6,10-12,14,16-17H,7-9H2,1H3/t12-,14?,16-/m1/s1
InChIKeyDFLULGFTDCBIAC-QXDOLYAVSA-N
XLogP3.82
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

4-(4-nitropyrazol-1-yl)-1-(2,3,3-trifluoropropyl)piperidine
CID 175357938
[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate
CID 118288847
(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
CID 165161671
N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
CID 121419975
1-(cyclopropylmethyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 155280191
4-(4-tert-butylpyrazol-1-yl)-2-(difluoromethyl)-1-methylpiperidine
CID 176640315
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
1-(2,3-dihydro-1H-inden-1-yl)-4-nitropyrazole
CID 153285823
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171820880
1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole
CID 155712463

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine?
The IUPAC name of (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine (CID 118280676) is (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine.
What is the SMILES notation for (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine?
The canonical SMILES for (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine is C[C@H](c1ccccc1)N1CCC(n2cc([N+](=O)[O-])cn2)C[C@@H]1C(F)F.
What is the InChIKey of (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine?
The InChIKey is DFLULGFTDCBIAC-QXDOLYAVSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-12(13-5-3-2-4-6-13)21-8-7-14(9-16(21)17(18)19)22-11-15(10-20-22)23(24)25/h2-6,10-12,14,16-17H,7-9H2,1H3/t12-,14?,16-/m1/s1.
What are the key properties of (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine?
(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine has a molecular weight of 350.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine is sourced from PubChem (CID 118280676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).