6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide

C20H23ClF2N2O3 — CID 70286146

IUPAC6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
SMILESCC(C)n1ccc2c(C(=O)NCC3(O)CCCC(F)(F)C3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H23ClF2N2O3/c1-12(2)25-9-6-13-14(18(25)27)4-5-15(21)16(13)17(26)24-11-19(28)7-3-8-20(22,23)10-19/h4-6,9,12,28H,3,7-8,10-11H2,1-2H3,(H,24,26)
InChIKeyHNFNZDYPANOUQE-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.91
Rot. Bonds4

About 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide

6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide (PubChem CID 70286146) has the molecular formula C20H23ClF2N2O3 and a molecular weight of 412.86 g/mol. Its IUPAC name is 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
PubChem CID70286146
Molecular FormulaC20H23ClF2N2O3
Molecular Weight412.86 g/mol
Exact Mass412.14
IUPAC Name6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
SMILESCC(C)n1ccc2c(C(=O)NCC3(O)CCCC(F)(F)C3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H23ClF2N2O3/c1-12(2)25-9-6-13-14(18(25)27)4-5-15(21)16(13)17(26)24-11-19(28)7-3-8-20(22,23)10-19/h4-6,9,12,28H,3,7-8,10-11H2,1-2H3,(H,24,26)
InChIKeyHNFNZDYPANOUQE-UHFFFAOYSA-N
XLogP3.91
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide (CID 70286146) is 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide is CC(C)n1ccc2c(C(=O)NCC3(O)CCCC(F)(F)C3)c(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The InChIKey is HNFNZDYPANOUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N2O3/c1-12(2)25-9-6-13-14(18(25)27)4-5-15(21)16(13)17(26)24-11-19(28)7-3-8-20(22,23)10-19/h4-6,9,12,28H,3,7-8,10-11H2,1-2H3,(H,24,26).
What are the key properties of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide is sourced from PubChem (CID 70286146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).