N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C25H29F3N4O — CID 11597758

IUPACN-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H29F3N4O/c1-30-11-2-3-23(30)16-29-24(33)15-19-8-12-31(13-9-19)17-20-10-14-32(18-20)22-6-4-21(5-7-22)25(26,27)28/h2-7,10-11,14,18-19H,8-9,12-13,15-17H2,1H3,(H,29,33)
InChIKeyNKTMNGMXYFVHFC-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.75
Rot. Bonds7

About N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11597758) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11597758
Molecular FormulaC25H29F3N4O
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H29F3N4O/c1-30-11-2-3-23(30)16-29-24(33)15-19-8-12-31(13-9-19)17-20-10-14-32(18-20)22-6-4-21(5-7-22)25(26,27)28/h2-7,10-11,14,18-19H,8-9,12-13,15-17H2,1H3,(H,29,33)
InChIKeyNKTMNGMXYFVHFC-UHFFFAOYSA-N
XLogP4.75
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11597758) is N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is Cn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is NKTMNGMXYFVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-30-11-2-3-23(30)16-29-24(33)15-19-8-12-31(13-9-19)17-20-10-14-32(18-20)22-6-4-21(5-7-22)25(26,27)28/h2-7,10-11,14,18-19H,8-9,12-13,15-17H2,1H3,(H,29,33).
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 458.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11597758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).