N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide

C21H16F3N5O3 — CID 126544432

IUPACN-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)c2ccncc2)c2ccccc2)nc1
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)20(32)28-27-18(30)15-6-7-16(26-12-15)13-29(17-4-2-1-3-5-17)19(31)14-8-10-25-11-9-14/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKeySBGYZNCTLKIZCR-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.65
Rot. Bonds5

About N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide

N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide (PubChem CID 126544432) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide
PubChem CID126544432
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)c2ccncc2)c2ccccc2)nc1
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)20(32)28-27-18(30)15-6-7-16(26-12-15)13-29(17-4-2-1-3-5-17)19(31)14-8-10-25-11-9-14/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKeySBGYZNCTLKIZCR-UHFFFAOYSA-N
XLogP2.65
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(4-Isopropyl-piperazin-1-yl)-(6-piperidin-1-ylmethyl-pyridin-3-yl)-methanone
CID 11522780
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CID 5144092
N'-(2-Pyridylmethylene)nicotinohydrazide
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CID 667537
N'-benzoyl-4-(trifluoromethyl)nicotinohydrazide
CID 2726879
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CID 6498619
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CID 24791780

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide (CID 126544432) is N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)c2ccncc2)c2ccccc2)nc1.
What is the InChIKey of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide?
The InChIKey is SBGYZNCTLKIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c22-21(23,24)20(32)28-27-18(30)15-6-7-16(26-12-15)13-29(17-4-2-1-3-5-17)19(31)14-8-10-25-11-9-14/h1-12H,13H2,(H,27,30)(H,28,32).
What are the key properties of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide?
N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 126544432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).