N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane

C28H34F3N3O3S — CID 145315133

IUPACN-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(OC)nc(C)cc3c2)nc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C21H23N3O3S.C7H11F3/c1-4-28-16-6-8-18(22-11-16)19(12-25)24-20(26)14-5-7-17-15(10-14)9-13(2)23-21(17)27-3;8-7(9,10)6-4-2-1-3-5-6/h5-11,19,25H,4,12H2,1-3H3,(H,24,26);6H,1-5H2
InChIKeyJFBDAVMOCNPGRT-UHFFFAOYSA-N
MW549.66 g/mol
LogP6.65
Rot. Bonds7

About N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane

N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane (PubChem CID 145315133) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane.

Molecular Properties

Compound NameN-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
PubChem CID145315133
Molecular FormulaC28H34F3N3O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC NameN-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(OC)nc(C)cc3c2)nc1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C21H23N3O3S.C7H11F3/c1-4-28-16-6-8-18(22-11-16)19(12-25)24-20(26)14-5-7-17-15(10-14)9-13(2)23-21(17)27-3;8-7(9,10)6-4-2-1-3-5-6/h5-11,19,25H,4,12H2,1-3H3,(H,24,26);6H,1-5H2
InChIKeyJFBDAVMOCNPGRT-UHFFFAOYSA-N
XLogP6.65
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The IUPAC name of N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane (CID 145315133) is N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane.
What is the SMILES notation for N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The canonical SMILES for N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane is CCSc1ccc(C(CO)NC(=O)c2ccc3c(OC)nc(C)cc3c2)nc1.FC(F)(F)C1CCCCC1.
What is the InChIKey of N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
The InChIKey is JFBDAVMOCNPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.C7H11F3/c1-4-28-16-6-8-18(22-11-16)19(12-25)24-20(26)14-5-7-17-15(10-14)9-13(2)23-21(17)27-3;8-7(9,10)6-4-2-1-3-5-6/h5-11,19,25H,4,12H2,1-3H3,(H,24,26);6H,1-5H2.
What are the key properties of N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane?
N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane has a molecular weight of 549.66 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane is sourced from PubChem (CID 145315133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).