N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

C13H16F5N5O3 — CID 89456550

IUPACN-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(C(F)F)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F5N5O3/c1-21-11(9(6-19-21)23(25)26)22-4-2-7(10(14)15)8(3-5-22)20-12(24)13(16,17)18/h6-8,10H,2-5H2,1H3,(H,20,24)/t7?,8-/m1/s1
InChIKeySDFHXLMFETVACG-BRFYHDHCSA-N
MW385.29 g/mol
LogP1.86
Rot. Bonds4

About N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 89456550) has the molecular formula C13H16F5N5O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID89456550
Molecular FormulaC13H16F5N5O3
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC NameN-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(C(F)F)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F5N5O3/c1-21-11(9(6-19-21)23(25)26)22-4-2-7(10(14)15)8(3-5-22)20-12(24)13(16,17)18/h6-8,10H,2-5H2,1H3,(H,20,24)/t7?,8-/m1/s1
InChIKeySDFHXLMFETVACG-BRFYHDHCSA-N
XLogP1.86
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.86
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'}

Analyze N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[5,5-Difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465057
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(R)-N-(1-(1-cyclopropylmethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658414
(R)-N-(1-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658415
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (CID 89456550) is N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(C(F)F)[C@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SDFHXLMFETVACG-BRFYHDHCSA-N. The full InChI is InChI=1S/C13H16F5N5O3/c1-21-11(9(6-19-21)23(25)26)22-4-2-7(10(14)15)8(3-5-22)20-12(24)13(16,17)18/h6-8,10H,2-5H2,1H3,(H,20,24)/t7?,8-/m1/s1.
What are the key properties of N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 385.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-5-(difluoromethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).