N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C25H27F3N4O2 — CID 170695556

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C25H27F3N4O2/c1-31-13-15-32(16-14-31)12-11-29-24(33)21-17-22(30-23(21)19-5-3-2-4-6-19)18-7-9-20(10-8-18)34-25(26,27)28/h2-10,17,30H,11-16H2,1H3,(H,29,33)
InChIKeyGNSBEFCGBIHNIS-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.22
Rot. Bonds7

About N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 170695556) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID170695556
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C25H27F3N4O2/c1-31-13-15-32(16-14-31)12-11-29-24(33)21-17-22(30-23(21)19-5-3-2-4-6-19)18-7-9-20(10-8-18)34-25(26,27)28/h2-10,17,30H,11-16H2,1H3,(H,29,33)
InChIKeyGNSBEFCGBIHNIS-UHFFFAOYSA-N
XLogP4.22
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 170695556) is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is CN1CCN(CCNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)[nH]c2-c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is GNSBEFCGBIHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-31-13-15-32(16-14-31)12-11-29-24(33)21-17-22(30-23(21)19-5-3-2-4-6-19)18-7-9-20(10-8-18)34-25(26,27)28/h2-10,17,30H,11-16H2,1H3,(H,29,33).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).