3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide

C19H15F5N6O3 — CID 171104223

IUPAC3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1c([N+](=O)[O-])cnn1-c1ncccn1)N(C)C(=O)c1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F5N6O3/c1-10(15-14(30(32)33)9-27-29(15)18-25-4-3-5-26-18)28(2)17(31)12-6-11(16(20)21)7-13(8-12)19(22,23)24/h3-10,16H,1-2H3
InChIKeyWHOFJLQQEHZSNH-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.36
Rot. Bonds6

About 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide

3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 171104223) has the molecular formula C19H15F5N6O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID171104223
Molecular FormulaC19H15F5N6O3
Molecular Weight470.36 g/mol
Exact Mass470.11
IUPAC Name3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1c([N+](=O)[O-])cnn1-c1ncccn1)N(C)C(=O)c1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F5N6O3/c1-10(15-14(30(32)33)9-27-29(15)18-25-4-3-5-26-18)28(2)17(31)12-6-11(16(20)21)7-13(8-12)19(22,23)24/h3-10,16H,1-2H3
InChIKeyWHOFJLQQEHZSNH-UHFFFAOYSA-N
XLogP4.36
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 162507044
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507083
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 170226932
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
CID 156700711
N-[1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)ethyl]-N-(cyclopropylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 171104230
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601
5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55740102
3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146197535
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70120337
3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 140882777
4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
CID 19861564

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 171104223) is 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(c1c([N+](=O)[O-])cnn1-c1ncccn1)N(C)C(=O)c1cc(C(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WHOFJLQQEHZSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N6O3/c1-10(15-14(30(32)33)9-27-29(15)18-25-4-3-5-26-18)28(2)17(31)12-6-11(16(20)21)7-13(8-12)19(22,23)24/h3-10,16H,1-2H3.
What are the key properties of 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 470.36 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171104223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).