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

C13H16F5N5O3 — CID 86712989

IUPACN-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1)C(F)(F)F
InChIInChI=1S/C13H16F5N5O3/c14-10(15)7-22-11(9(6-19-22)23(25)26)21-4-1-2-8(3-5-21)20-12(24)13(16,17)18/h6,8,10H,1-5,7H2,(H,20,24)/t8-/m1/s1
InChIKeyOMVCMIWASAMINP-MRVPVSSYSA-N
MW385.29 g/mol
LogP2.09
Rot. Bonds5

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

N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86712989) has the molecular formula C13H16F5N5O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86712989
Molecular FormulaC13H16F5N5O3
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC NameN-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1)C(F)(F)F
InChIInChI=1S/C13H16F5N5O3/c14-10(15)7-22-11(9(6-19-22)23(25)26)21-4-1-2-8(3-5-21)20-12(24)13(16,17)18/h6,8,10H,1-5,7H2,(H,20,24)/t8-/m1/s1
InChIKeyOMVCMIWASAMINP-MRVPVSSYSA-N
XLogP2.09
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.09
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'}

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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-trifluoroacetamide?
The IUPAC name of N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (CID 86712989) is N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1)C(F)(F)F.
What is the InChIKey of N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OMVCMIWASAMINP-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16F5N5O3/c14-10(15)7-22-11(9(6-19-22)23(25)26)21-4-1-2-8(3-5-21)20-12(24)13(16,17)18/h6,8,10H,1-5,7H2,(H,20,24)/t8-/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-trifluoroacetamide?
N-[(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 385.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 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-trifluoroacetamide is sourced from PubChem (CID 86712989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).