2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide

C13H16F4N4O4 — CID 89484195

IUPAC2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1[C@@]1(F)CC[C@@H](O)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F4N4O4/c1-20-10(8(6-18-20)21(24)25)12(14)4-2-7(9(22)3-5-12)19-11(23)13(15,16)17/h6-7,9,22H,2-5H2,1H3,(H,19,23)/t7-,9-,12+/m1/s1
InChIKeyMMDQPLJWOPXRKL-GMEUVTARSA-N
MW368.29 g/mol
LogP1.48
Rot. Bonds3

About 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide

2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide (PubChem CID 89484195) has the molecular formula C13H16F4N4O4 and a molecular weight of 368.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide
PubChem CID89484195
Molecular FormulaC13H16F4N4O4
Molecular Weight368.29 g/mol
Exact Mass368.11
IUPAC Name2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1[C@@]1(F)CC[C@@H](O)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F4N4O4/c1-20-10(8(6-18-20)21(24)25)12(14)4-2-7(9(22)3-5-12)19-11(23)13(15,16)17/h6-7,9,22H,2-5H2,1H3,(H,19,23)/t7-,9-,12+/m1/s1
InChIKeyMMDQPLJWOPXRKL-GMEUVTARSA-N
XLogP1.48
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

2-azido-5-fluoro-5-(1-methyl-4-nitro-1H-pyrazol-5-yl)cycloheptanol
CID 86680022
2-Amino-5-fluoro-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptanol
CID 86680038
tert-butyl N-(5-fluoro-2-hydroxy-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptyl)carbamate
CID 86713008
2,2,2-trifluoro-N-(5-fluoro-2-hydroxy-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptyl)acetamide
CID 86713800
tert-butyl N-[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89456752
[5-Fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456807
[5-Fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456986
[4-Fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid
CID 89457052
tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89457897
trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
CID 89457940
tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89458024
2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 89479347

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide (CID 89484195) is 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide is Cn1ncc([N+](=O)[O-])c1[C@@]1(F)CC[C@@H](O)[C@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide?
The InChIKey is MMDQPLJWOPXRKL-GMEUVTARSA-N. The full InChI is InChI=1S/C13H16F4N4O4/c1-20-10(8(6-18-20)21(24)25)12(14)4-2-7(9(22)3-5-12)19-11(23)13(15,16)17/h6-7,9,22H,2-5H2,1H3,(H,19,23)/t7-,9-,12+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide?
2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide has a molecular weight of 368.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]acetamide is sourced from PubChem (CID 89484195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).