N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide

C15H18F3N3O3 — CID 95187085

IUPACN-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C15H18F3N3O3/c1-10(22)19-8-11-3-2-6-20(9-11)14-5-4-12(21(23)24)7-13(14)15(16,17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyRQUMQHRJHSYMPE-LLVKDONJSA-N
MW345.32 g/mol
LogP2.97
Rot. Bonds4

About N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide

N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide (PubChem CID 95187085) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
PubChem CID95187085
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC NameN-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C15H18F3N3O3/c1-10(22)19-8-11-3-2-6-20(9-11)14-5-4-12(21(23)24)7-13(14)15(16,17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyRQUMQHRJHSYMPE-LLVKDONJSA-N
XLogP2.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 133352828
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
1-[1-[4-bromo-2-(trifluoromethyl)phenyl]piperidin-3-yl]-N-methylmethanamine
CID 65483428
1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
CID 133275718

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide (CID 95187085) is N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide is CC(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1.
What is the InChIKey of N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is RQUMQHRJHSYMPE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-10(22)19-8-11-3-2-6-20(9-11)14-5-4-12(21(23)24)7-13(14)15(16,17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 345.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 95187085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).