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

C48H57F6N7O2 — CID 87813568

IUPACN-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1
InChIInChI=1S/C25H29F3N4O.C23H28F3N3O/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;24-23(25,26)20-3-5-21(6-4-20)29-14-9-19(17-29)16-27-12-7-18(8-13-27)15-22(30)28-10-1-2-11-28/h2-7,10-11,14,18-19H,8-9,12-13,15-17H2,1H3,(H,29,33);3-6,9,14,17-18H,1-2,7-8,10-13,15-16H2
InChIKeyPGMYHKJIRWHFMO-UHFFFAOYSA-N
MW878.02 g/mol
LogP9.47
Rot. Bonds12

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

N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 87813568) has the molecular formula C48H57F6N7O2 and a molecular weight of 878.02 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;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID87813568
Molecular FormulaC48H57F6N7O2
Molecular Weight878.02 g/mol
Exact Mass877.45
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1
InChIInChI=1S/C25H29F3N4O.C23H28F3N3O/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;24-23(25,26)20-3-5-21(6-4-20)29-14-9-19(17-29)16-27-12-7-18(8-13-27)15-22(30)28-10-1-2-11-28/h2-7,10-11,14,18-19H,8-9,12-13,15-17H2,1H3,(H,29,33);3-6,9,14,17-18H,1-2,7-8,10-13,15-16H2
InChIKeyPGMYHKJIRWHFMO-UHFFFAOYSA-N
XLogP9.47
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.02
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone (CID 87813568) is N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone.
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;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone is Cn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1.
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;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is PGMYHKJIRWHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O.C23H28F3N3O/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;24-23(25,26)20-3-5-21(6-4-20)29-14-9-19(17-29)16-27-12-7-18(8-13-27)15-22(30)28-10-1-2-11-28/h2-7,10-11,14,18-19H,8-9,12-13,15-17H2,1H3,(H,29,33);3-6,9,14,17-18H,1-2,7-8,10-13,15-16H2.
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;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
N-[(1-methylpyrrol-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 878.02 g/mol, XLogP of 9.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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;1-pyrrolidin-1-yl-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 87813568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).