N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide

C14H18F5N5O3 — CID 86712990

IUPACN-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1
InChIInChI=1S/C14H18F5N5O3/c1-21(13(25)14(17,18)19)9-3-2-5-22(6-4-9)12-10(24(26)27)7-20-23(12)8-11(15)16/h7,9,11H,2-6,8H2,1H3/t9-/m1/s1
InChIKeyGTUOBHSHRUFIJY-SECBINFHSA-N
MW399.32 g/mol
LogP2.44
Rot. Bonds5

About N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide

N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 86712990) has the molecular formula C14H18F5N5O3 and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID86712990
Molecular FormulaC14H18F5N5O3
Molecular Weight399.32 g/mol
Exact Mass399.13
IUPAC NameN-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1
InChIInChI=1S/C14H18F5N5O3/c1-21(13(25)14(17,18)19)9-3-2-5-22(6-4-9)12-10(24(26)27)7-20-23(12)8-11(15)16/h7,9,11H,2-6,8H2,1H3/t9-/m1/s1
InChIKeyGTUOBHSHRUFIJY-SECBINFHSA-N
XLogP2.44
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
2,2,2-trifluoro-N-(2-methyl-4-nitropyrazol-3-yl)acetamide
CID 19990250
1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one
CID 58464743
3-[(4R)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464844
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3-[1-(1-Ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464888
3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464934
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-[5,5-Difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465057
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide (CID 86712990) is N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1.
What is the InChIKey of N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is GTUOBHSHRUFIJY-SECBINFHSA-N. The full InChI is InChI=1S/C14H18F5N5O3/c1-21(13(25)14(17,18)19)9-3-2-5-22(6-4-9)12-10(24(26)27)7-20-23(12)8-11(15)16/h7,9,11H,2-6,8H2,1H3/t9-/m1/s1.
What are the key properties of N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 399.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 86712990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).