3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide

C24H30F3N5O2 — CID 45267724

IUPAC3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCC(=O)NC1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIInChI=1S/C24H30F3N5O2/c1-17(33)28-21-9-13-32(16-21)23(34)29-20-7-10-30(11-8-20)14-18-6-12-31(15-18)22-4-2-19(3-5-22)24(25,26)27/h2-6,12,15,20-21H,7-11,13-14,16H2,1H3,(H,28,33)(H,29,34)
InChIKeyIWQLUWIJBUWZLC-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.38
Rot. Bonds5

About 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide

3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 45267724) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide
PubChem CID45267724
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC Name3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCC(=O)NC1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIInChI=1S/C24H30F3N5O2/c1-17(33)28-21-9-13-32(16-21)23(34)29-20-7-10-30(11-8-20)14-18-6-12-31(15-18)22-4-2-19(3-5-22)24(25,26)27/h2-6,12,15,20-21H,7-11,13-14,16H2,1H3,(H,28,33)(H,29,34)
InChIKeyIWQLUWIJBUWZLC-UHFFFAOYSA-N
XLogP3.38
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide (CID 45267724) is 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide is CC(=O)NC1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1.
What is the InChIKey of 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is IWQLUWIJBUWZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c1-17(33)28-21-9-13-32(16-21)23(34)29-20-7-10-30(11-8-20)14-18-6-12-31(15-18)22-4-2-19(3-5-22)24(25,26)27/h2-6,12,15,20-21H,7-11,13-14,16H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide?
3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 45267724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).