N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C20H24F3N3O3 — CID 167775933

IUPACN-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCCCN1Cc1cc[nH]c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.C2HF3O2/c22-18(16-6-2-1-3-7-16)20-13-17-8-4-5-11-21(17)14-15-9-10-19-12-15;3-2(4,5)1(6)7/h1-3,6-7,9-10,12,17,19H,4-5,8,11,13-14H2,(H,20,22);(H,6,7)
InChIKeyGMSPHAGODZBDRK-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.43
Rot. Bonds5

About N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 167775933) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID167775933
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC NameN-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCCCN1Cc1cc[nH]c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.C2HF3O2/c22-18(16-6-2-1-3-7-16)20-13-17-8-4-5-11-21(17)14-15-9-10-19-12-15;3-2(4,5)1(6)7/h1-3,6-7,9-10,12,17,19H,4-5,8,11,13-14H2,(H,20,22);(H,6,7)
InChIKeyGMSPHAGODZBDRK-UHFFFAOYSA-N
XLogP3.43
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 167775933) is N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCCCN1Cc1cc[nH]c1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GMSPHAGODZBDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C2HF3O2/c22-18(16-6-2-1-3-7-16)20-13-17-8-4-5-11-21(17)14-15-9-10-19-12-15;3-2(4,5)1(6)7/h1-3,6-7,9-10,12,17,19H,4-5,8,11,13-14H2,(H,20,22);(H,6,7).
What are the key properties of N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 411.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167775933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).