1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone

C28H36F3N5O2 — CID 45269996

IUPAC1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C28H36F3N5O2/c29-28(30,31)24-3-5-25(6-4-24)36-14-9-23(21-36)20-32-12-7-22(8-13-32)19-26(37)33-15-17-35(18-16-33)27(38)34-10-1-2-11-34/h3-6,9,14,21-22H,1-2,7-8,10-13,15-20H2
InChIKeyXPBAUQRKCOGQBD-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone

1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 45269996) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID45269996
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC Name1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C28H36F3N5O2/c29-28(30,31)24-3-5-25(6-4-24)36-14-9-23(21-36)20-32-12-7-22(8-13-32)19-26(37)33-15-17-35(18-16-33)27(38)34-10-1-2-11-34/h3-6,9,14,21-22H,1-2,7-8,10-13,15-20H2
InChIKeyXPBAUQRKCOGQBD-UHFFFAOYSA-N
XLogP4.46
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 11627691
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
CID 69332255
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
CID 171998605
N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11511427
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11519308

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone (CID 45269996) is 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone is O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCN(C(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is XPBAUQRKCOGQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c29-28(30,31)24-3-5-25(6-4-24)36-14-9-23(21-36)20-32-12-7-22(8-13-32)19-26(37)33-15-17-35(18-16-33)27(38)34-10-1-2-11-34/h3-6,9,14,21-22H,1-2,7-8,10-13,15-20H2.
What are the key properties of 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone?
1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 531.62 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 45269996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).