N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide

C16H16F3N3O2 — CID 141434927

IUPACN-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCC(=O)Nc2ccccc2)c(C(F)(F)F)[nH]1
InChIInChI=1S/C16H16F3N3O2/c1-10-9-12(14(21-10)16(17,18)19)15(24)20-8-7-13(23)22-11-5-3-2-4-6-11/h2-6,9,21H,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyDJSBDCWOOPKHBM-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.10
Rot. Bonds5

About N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide

N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide (PubChem CID 141434927) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
PubChem CID141434927
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC NameN-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCC(=O)Nc2ccccc2)c(C(F)(F)F)[nH]1
InChIInChI=1S/C16H16F3N3O2/c1-10-9-12(14(21-10)16(17,18)19)15(24)20-8-7-13(23)22-11-5-3-2-4-6-11/h2-6,9,21H,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyDJSBDCWOOPKHBM-UHFFFAOYSA-N
XLogP3.10
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide (CID 141434927) is N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCC(=O)Nc2ccccc2)c(C(F)(F)F)[nH]1.
What is the InChIKey of N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is DJSBDCWOOPKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-10-9-12(14(21-10)16(17,18)19)15(24)20-8-7-13(23)22-11-5-3-2-4-6-11/h2-6,9,21H,7-8H2,1H3,(H,20,24)(H,22,23).
What are the key properties of N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141434927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).