N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide

C22H21ClFN3O — CID 56658555

IUPACN-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIInChI=1S/C22H21ClFN3O/c23-19-4-3-16(12-20(19)24)21(14-5-8-25-9-6-14)27-22(28)17-1-2-18-13-26-10-7-15(18)11-17/h1-4,7,10-14,21,25H,5-6,8-9H2,(H,27,28)
InChIKeyMUHSEKFDAVMYHO-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.50
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide

N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (PubChem CID 56658555) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
PubChem CID56658555
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC NameN-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIInChI=1S/C22H21ClFN3O/c23-19-4-3-16(12-20(19)24)21(14-5-8-25-9-6-14)27-22(28)17-1-2-18-13-26-10-7-15(18)11-17/h1-4,7,10-14,21,25H,5-6,8-9H2,(H,27,28)
InChIKeyMUHSEKFDAVMYHO-UHFFFAOYSA-N
XLogP4.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (CID 56658555) is N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is O=C(NC(c1ccc(Cl)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The InChIKey is MUHSEKFDAVMYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c23-19-4-3-16(12-20(19)24)21(14-5-8-25-9-6-14)27-22(28)17-1-2-18-13-26-10-7-15(18)11-17/h1-4,7,10-14,21,25H,5-6,8-9H2,(H,27,28).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide has a molecular weight of 397.88 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56658555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).