4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one

C37H38ClF6N5O5S — CID 162543344

IUPAC4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one
SMILESCCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1CC(=O)N1CCNC(=O)C1
InChIInChI=1S/C37H38ClF6N5O5S/c1-2-3-7-28-35(54-24-18-29(55-21-24)37(42,43)44,11-5-14-49(28)33(52)32-26(36(39,40)41)6-4-12-46-32)34(53)48-15-10-22-17-23(38)8-9-25(22)27(48)19-31(51)47-16-13-45-30(50)20-47/h4,6,8-9,12,17-18,21,27-28H,2-3,5,7,10-11,13-16,19-20H2,1H3,(H,45,50)/t27?,28-,35+/m1/s1
InChIKeyHEJDHBUIISRLLU-OHQIKLELSA-N
MW814.25 g/mol
LogP6.92
Rot. Bonds9

About 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one

4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one (PubChem CID 162543344) has the molecular formula C37H38ClF6N5O5S and a molecular weight of 814.25 g/mol. Its IUPAC name is 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one
PubChem CID162543344
Molecular FormulaC37H38ClF6N5O5S
Molecular Weight814.25 g/mol
Exact Mass813.22
IUPAC Name4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one
SMILESCCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1CC(=O)N1CCNC(=O)C1
InChIInChI=1S/C37H38ClF6N5O5S/c1-2-3-7-28-35(54-24-18-29(55-21-24)37(42,43)44,11-5-14-49(28)33(52)32-26(36(39,40)41)6-4-12-46-32)34(53)48-15-10-22-17-23(38)8-9-25(22)27(48)19-31(51)47-16-13-45-30(50)20-47/h4,6,8-9,12,17-18,21,27-28H,2-3,5,7,10-11,13-16,19-20H2,1H3,(H,45,50)/t27?,28-,35+/m1/s1
InChIKeyHEJDHBUIISRLLU-OHQIKLELSA-N
XLogP6.92
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.25
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one 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-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one (CID 162543344) is 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one is CCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1CC(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one?
The InChIKey is HEJDHBUIISRLLU-OHQIKLELSA-N. The full InChI is InChI=1S/C37H38ClF6N5O5S/c1-2-3-7-28-35(54-24-18-29(55-21-24)37(42,43)44,11-5-14-49(28)33(52)32-26(36(39,40)41)6-4-12-46-32)34(53)48-15-10-22-17-23(38)8-9-25(22)27(48)19-31(51)47-16-13-45-30(50)20-47/h4,6,8-9,12,17-18,21,27-28H,2-3,5,7,10-11,13-16,19-20H2,1H3,(H,45,50)/t27?,28-,35+/m1/s1.
What are the key properties of 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one?
4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one has a molecular weight of 814.25 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 162543344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).