(4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone

C37H42F6N6O4S — CID 24965205

IUPAC(4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C37H42F6N6O4S/c1-3-7-30-35(53-25-22-31(54-24-25)37(41,42)43,11-6-13-49(30)33(51)27-23-44-12-10-28(27)36(38,39)40)34(52)48-20-18-46(19-21-48)29-9-5-4-8-26(29)32(50)47-16-14-45(2)15-17-47/h4-5,8-10,12,22-24,30H,3,6-7,11,13-21H2,1-2H3/t30-,35+/m1/s1
InChIKeyACRQRZYBUBLSDL-BIMVPBQRSA-N
MW780.84 g/mol
LogP6.14
Rot. Bonds8

About (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone (PubChem CID 24965205) has the molecular formula C37H42F6N6O4S and a molecular weight of 780.84 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone
PubChem CID24965205
Molecular FormulaC37H42F6N6O4S
Molecular Weight780.84 g/mol
Exact Mass780.29
IUPAC Name(4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C37H42F6N6O4S/c1-3-7-30-35(53-25-22-31(54-24-25)37(41,42)43,11-6-13-49(30)33(51)27-23-44-12-10-28(27)36(38,39)40)34(52)48-20-18-46(19-21-48)29-9-5-4-8-26(29)32(50)47-16-14-45(2)15-17-47/h4-5,8-10,12,22-24,30H,3,6-7,11,13-21H2,1-2H3/t30-,35+/m1/s1
InChIKeyACRQRZYBUBLSDL-BIMVPBQRSA-N
XLogP6.14
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone 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 (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone (CID 24965205) is (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone?
The InChIKey is ACRQRZYBUBLSDL-BIMVPBQRSA-N. The full InChI is InChI=1S/C37H42F6N6O4S/c1-3-7-30-35(53-25-22-31(54-24-25)37(41,42)43,11-6-13-49(30)33(51)27-23-44-12-10-28(27)36(38,39)40)34(52)48-20-18-46(19-21-48)29-9-5-4-8-26(29)32(50)47-16-14-45(2)15-17-47/h4-5,8-10,12,22-24,30H,3,6-7,11,13-21H2,1-2H3/t30-,35+/m1/s1.
What are the key properties of (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone has a molecular weight of 780.84 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methanone is sourced from PubChem (CID 24965205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).