N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine

C22H25F4N3O4 — CID 163381516

IUPACN-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNC[C@@H]1CCCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C22H25F4N3O4/c1-32-12-10-27-13-15-5-4-11-28(14-15)21-17(29(30)31)8-9-19(20(21)22(24,25)26)33-18-7-3-2-6-16(18)23/h2-3,6-9,15,27H,4-5,10-14H2,1H3/t15-/m0/s1
InChIKeyDEWSSKMWUDDZHC-HNNXBMFYSA-N
MW471.45 g/mol
LogP5.00
Rot. Bonds9

About N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine

N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 163381516) has the molecular formula C22H25F4N3O4 and a molecular weight of 471.45 g/mol. Its IUPAC name is N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
PubChem CID163381516
Molecular FormulaC22H25F4N3O4
Molecular Weight471.45 g/mol
Exact Mass471.18
IUPAC NameN-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNC[C@@H]1CCCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C22H25F4N3O4/c1-32-12-10-27-13-15-5-4-11-28(14-15)21-17(29(30)31)8-9-19(20(21)22(24,25)26)33-18-7-3-2-6-16(18)23/h2-3,6-9,15,27H,4-5,10-14H2,1H3/t15-/m0/s1
InChIKeyDEWSSKMWUDDZHC-HNNXBMFYSA-N
XLogP5.00
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
CID 167171094
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167658736
tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194519
1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole
CID 175535222
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
CID 167171105
N-[[1-[2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]propan-1-amine
CID 62585621
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
1-[2-[3-[(2-methoxyethylamino)methyl]piperidin-1-yl]ethyl]pyridin-2-one
CID 82898983

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine (CID 163381516) is N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine is COCCNC[C@@H]1CCCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3F)c2C(F)(F)F)C1.
What is the InChIKey of N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is DEWSSKMWUDDZHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F4N3O4/c1-32-12-10-27-13-15-5-4-11-28(14-15)21-17(29(30)31)8-9-19(20(21)22(24,25)26)33-18-7-3-2-6-16(18)23/h2-3,6-9,15,27H,4-5,10-14H2,1H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 471.45 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 163381516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).