3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline

C43H41ClF4N6 — CID 138572963

IUPAC3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline
SMILESFc1ccc(C2CCNCC2c2cc3c(C4CCNCC4c4cc5c(C(F)(F)F)ccc(C6CCNCC6)c5cn4)ccc(Cl)c3cn2)c2cnccc12
InChIInChI=1S/C43H41ClF4N6/c44-39-5-2-26(31-17-41(54-23-35(31)39)37-21-52-15-10-29(37)27-3-6-40(45)30-11-16-50-19-33(27)30)28-9-14-51-20-36(28)42-18-32-34(22-53-42)25(24-7-12-49-13-8-24)1-4-38(32)43(46,47)48/h1-6,11,16-19,22-24,28-29,36-37,49,51-52H,7-10,12-15,20-21H2
InChIKeyQIDRRXZRYXBKFK-UHFFFAOYSA-N
MW753.29 g/mol
LogP9.33
Rot. Bonds5

About 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline

3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline (PubChem CID 138572963) has the molecular formula C43H41ClF4N6 and a molecular weight of 753.29 g/mol. Its IUPAC name is 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline
PubChem CID138572963
Molecular FormulaC43H41ClF4N6
Molecular Weight753.29 g/mol
Exact Mass752.30
IUPAC Name3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline
SMILESFc1ccc(C2CCNCC2c2cc3c(C4CCNCC4c4cc5c(C(F)(F)F)ccc(C6CCNCC6)c5cn4)ccc(Cl)c3cn2)c2cnccc12
InChIInChI=1S/C43H41ClF4N6/c44-39-5-2-26(31-17-41(54-23-35(31)39)37-21-52-15-10-29(37)27-3-6-40(45)30-11-16-50-19-33(27)30)28-9-14-51-20-36(28)42-18-32-34(22-53-42)25(24-7-12-49-13-8-24)1-4-38(32)43(46,47)48/h1-6,11,16-19,22-24,28-29,36-37,49,51-52H,7-10,12-15,20-21H2
InChIKeyQIDRRXZRYXBKFK-UHFFFAOYSA-N
XLogP9.33
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.29
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline (CID 138572963) is 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline is Fc1ccc(C2CCNCC2c2cc3c(C4CCNCC4c4cc5c(C(F)(F)F)ccc(C6CCNCC6)c5cn4)ccc(Cl)c3cn2)c2cnccc12.
What is the InChIKey of 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline?
The InChIKey is QIDRRXZRYXBKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClF4N6/c44-39-5-2-26(31-17-41(54-23-35(31)39)37-21-52-15-10-29(37)27-3-6-40(45)30-11-16-50-19-33(27)30)28-9-14-51-20-36(28)42-18-32-34(22-53-42)25(24-7-12-49-13-8-24)1-4-38(32)43(46,47)48/h1-6,11,16-19,22-24,28-29,36-37,49,51-52H,7-10,12-15,20-21H2.
What are the key properties of 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline?
3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline has a molecular weight of 753.29 g/mol, XLogP of 9.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-chloro-3-[4-(5-fluoroisoquinolin-8-yl)piperidin-3-yl]isoquinolin-5-yl]piperidin-3-yl]-8-piperidin-4-yl-5-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 138572963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).