N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

C19H28F3N5O2 — CID 24683930

IUPACN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H28F3N5O2/c1-14-15(2)27(5-4-10-29-3)18(16(14)11-23)24-17(28)12-25-6-8-26(9-7-25)13-19(20,21)22/h4-10,12-13H2,1-3H3,(H,24,28)
InChIKeyACWVXKOPHJDPHX-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.13
Rot. Bonds8

About N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (PubChem CID 24683930) has the molecular formula C19H28F3N5O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
PubChem CID24683930
Molecular FormulaC19H28F3N5O2
Molecular Weight415.46 g/mol
Exact Mass415.22
IUPAC NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H28F3N5O2/c1-14-15(2)27(5-4-10-29-3)18(16(14)11-23)24-17(28)12-25-6-8-26(9-7-25)13-19(20,21)22/h4-10,12-13H2,1-3H3,(H,24,28)
InChIKeyACWVXKOPHJDPHX-UHFFFAOYSA-N
XLogP2.13
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (CID 24683930) is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The InChIKey is ACWVXKOPHJDPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O2/c1-14-15(2)27(5-4-10-29-3)18(16(14)11-23)24-17(28)12-25-6-8-26(9-7-25)13-19(20,21)22/h4-10,12-13H2,1-3H3,(H,24,28).
What are the key properties of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24683930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).