N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide

C23H28ClFN4O2 — CID 67035218

IUPACN-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(F)cc(NCC3CCOCC3)c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/C23H28ClFN4O2/c24-21-14-28-22(29-23(30)16-2-1-5-26-13-16)11-20(21)17-8-18(25)10-19(9-17)27-12-15-3-6-31-7-4-15/h8-11,14-16,26-27H,1-7,12-13H2,(H,28,29,30)
InChIKeyNOIRBSKTNWPJHK-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.32
Rot. Bonds6

About N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide

N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 67035218) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID67035218
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC NameN-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(F)cc(NCC3CCOCC3)c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/C23H28ClFN4O2/c24-21-14-28-22(29-23(30)16-2-1-5-26-13-16)11-20(21)17-8-18(25)10-19(9-17)27-12-15-3-6-31-7-4-15/h8-11,14-16,26-27H,1-7,12-13H2,(H,28,29,30)
InChIKeyNOIRBSKTNWPJHK-UHFFFAOYSA-N
XLogP4.32
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide (CID 67035218) is N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc(F)cc(NCC3CCOCC3)c2)c(Cl)cn1)C1CCCNC1.
What is the InChIKey of N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is NOIRBSKTNWPJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c24-21-14-28-22(29-23(30)16-2-1-5-26-13-16)11-20(21)17-8-18(25)10-19(9-17)27-12-15-3-6-31-7-4-15/h8-11,14-16,26-27H,1-7,12-13H2,(H,28,29,30).
What are the key properties of N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 446.95 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 67035218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).