N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide

C23H29ClFN3O2 — CID 46190049

IUPACN-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1ccc(OC2CCN(Cc3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C23H29ClFN3O2/c1-16(2)11-22(29)26-13-18-4-6-23(27-14-18)30-19-7-9-28(10-8-19)15-17-3-5-21(25)20(24)12-17/h3-6,12,14,16,19H,7-11,13,15H2,1-2H3,(H,26,29)
InChIKeyKPHDICQVFWKAKE-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.58
Rot. Bonds8

About N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide

N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide (PubChem CID 46190049) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide
PubChem CID46190049
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC NameN-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1ccc(OC2CCN(Cc3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C23H29ClFN3O2/c1-16(2)11-22(29)26-13-18-4-6-23(27-14-18)30-19-7-9-28(10-8-19)15-17-3-5-21(25)20(24)12-17/h3-6,12,14,16,19H,7-11,13,15H2,1-2H3,(H,26,29)
InChIKeyKPHDICQVFWKAKE-UHFFFAOYSA-N
XLogP4.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide (CID 46190049) is N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide is CC(C)CC(=O)NCc1ccc(OC2CCN(Cc3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide?
The InChIKey is KPHDICQVFWKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-16(2)11-22(29)26-13-18-4-6-23(27-14-18)30-19-7-9-28(10-8-19)15-17-3-5-21(25)20(24)12-17/h3-6,12,14,16,19H,7-11,13,15H2,1-2H3,(H,26,29).
What are the key properties of N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide?
N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide has a molecular weight of 433.96 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 46190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).