(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C25H37F3N4OS — CID 144968407

IUPAC(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)(C)N1CCC(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCN(S)CC3)CC2)C1
InChIInChI=1S/C25H37F3N4OS/c1-24(2,3)31-11-8-19(17-31)23(33)30-9-6-18(7-10-30)21-5-4-20(25(26,27)28)16-22(21)29-12-14-32(34)15-13-29/h4-5,16,18-19,34H,6-15,17H2,1-3H3
InChIKeyAONMPQQTDRYVSD-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.50
Rot. Bonds3

About (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 144968407) has the molecular formula C25H37F3N4OS and a molecular weight of 498.66 g/mol. Its IUPAC name is (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID144968407
Molecular FormulaC25H37F3N4OS
Molecular Weight498.66 g/mol
Exact Mass498.26
IUPAC Name(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)(C)N1CCC(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCN(S)CC3)CC2)C1
InChIInChI=1S/C25H37F3N4OS/c1-24(2,3)31-11-8-19(17-31)23(33)30-9-6-18(7-10-30)21-5-4-20(25(26,27)28)16-22(21)29-12-14-32(34)15-13-29/h4-5,16,18-19,34H,6-15,17H2,1-3H3
InChIKeyAONMPQQTDRYVSD-UHFFFAOYSA-N
XLogP4.50
TPSA30.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968486
1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199171
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195478
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 130195636
[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 130195879
1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130187034
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221
1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749262
1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968532
ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
[2-(ethylaminomethyl)cyclopropyl]-[4-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 155199461
1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 126749255

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 144968407) is (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC(C)(C)N1CCC(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCN(S)CC3)CC2)C1.
What is the InChIKey of (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is AONMPQQTDRYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4OS/c1-24(2,3)31-11-8-19(17-31)23(33)30-9-6-18(7-10-30)21-5-4-20(25(26,27)28)16-22(21)29-12-14-32(34)15-13-29/h4-5,16,18-19,34H,6-15,17H2,1-3H3.
What are the key properties of (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 498.66 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144968407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).