3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C20H14F3N7O — CID 140882777

IUPAC3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILES[C-]#[N+]c1cc(C(=O)N(CC#C)C(C)c2ncnn2-c2ncccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N7O/c1-4-8-29(13(2)17-27-12-28-30(17)19-25-6-5-7-26-19)18(31)14-9-15(20(21,22)23)11-16(10-14)24-3/h1,5-7,9-13H,8H2,2H3
InChIKeyNUDDNPURVCPLLP-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.46
Rot. Bonds5

About 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 140882777) has the molecular formula C20H14F3N7O and a molecular weight of 425.37 g/mol. Its IUPAC name is 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID140882777
Molecular FormulaC20H14F3N7O
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC Name3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILES[C-]#[N+]c1cc(C(=O)N(CC#C)C(C)c2ncnn2-c2ncccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N7O/c1-4-8-29(13(2)17-27-12-28-30(17)19-25-6-5-7-26-19)18(31)14-9-15(20(21,22)23)11-16(10-14)24-3/h1,5-7,9-13H,8H2,2H3
InChIKeyNUDDNPURVCPLLP-UHFFFAOYSA-N
XLogP3.46
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 170226932
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-(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
3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid
CID 172561318
N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 161151358
N-(cyclopropylmethyl)-2-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 135195110
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 155434470
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide
CID 162496327
3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide
CID 139466728
2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 146189928

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 140882777) is 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is [C-]#[N+]c1cc(C(=O)N(CC#C)C(C)c2ncnn2-c2ncccn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NUDDNPURVCPLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O/c1-4-8-29(13(2)17-27-12-28-30(17)19-25-6-5-7-26-19)18(31)14-9-15(20(21,22)23)11-16(10-14)24-3/h1,5-7,9-13H,8H2,2H3.
What are the key properties of 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 425.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 140882777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).