N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide

C31H32ClFN4O2 — CID 24992494

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide
SMILESN#Cc1ccc(N2CCC(Oc3ccc(C(=O)NC4CCN(Cc5ccc(Cl)cc5)CC4)cc3F)CC2)cc1
InChIInChI=1S/C31H32ClFN4O2/c32-25-6-1-23(2-7-25)21-36-15-11-26(12-16-36)35-31(38)24-5-10-30(29(33)19-24)39-28-13-17-37(18-14-28)27-8-3-22(20-34)4-9-27/h1-10,19,26,28H,11-18,21H2,(H,35,38)
InChIKeyRSVKHYKCXSKQMH-UHFFFAOYSA-N
MW547.07 g/mol
LogP5.79
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide (PubChem CID 24992494) has the molecular formula C31H32ClFN4O2 and a molecular weight of 547.07 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide
PubChem CID24992494
Molecular FormulaC31H32ClFN4O2
Molecular Weight547.07 g/mol
Exact Mass546.22
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide
SMILESN#Cc1ccc(N2CCC(Oc3ccc(C(=O)NC4CCN(Cc5ccc(Cl)cc5)CC4)cc3F)CC2)cc1
InChIInChI=1S/C31H32ClFN4O2/c32-25-6-1-23(2-7-25)21-36-15-11-26(12-16-36)35-31(38)24-5-10-30(29(33)19-24)39-28-13-17-37(18-14-28)27-8-3-22(20-34)4-9-27/h1-10,19,26,28H,11-18,21H2,(H,35,38)
InChIKeyRSVKHYKCXSKQMH-UHFFFAOYSA-N
XLogP5.79
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.07
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide (CID 24992494) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide is N#Cc1ccc(N2CCC(Oc3ccc(C(=O)NC4CCN(Cc5ccc(Cl)cc5)CC4)cc3F)CC2)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide?
The InChIKey is RSVKHYKCXSKQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O2/c32-25-6-1-23(2-7-25)21-36-15-11-26(12-16-36)35-31(38)24-5-10-30(29(33)19-24)39-28-13-17-37(18-14-28)27-8-3-22(20-34)4-9-27/h1-10,19,26,28H,11-18,21H2,(H,35,38).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide has a molecular weight of 547.07 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-3-fluorobenzamide is sourced from PubChem (CID 24992494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).