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

C23H28ClFN4O2 — CID 50991421

IUPAC(3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)ccc2F)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C23H28ClFN4O2/c24-20-14-28-22(29-23(30)16-2-1-7-26-13-16)11-18(20)19-10-17(3-4-21(19)25)27-12-15-5-8-31-9-6-15/h3-4,10-11,14-16,26-27H,1-2,5-9,12-13H2,(H,28,29,30)/t16-/m1/s1
InChIKeyLVCPMGSITFFASO-MRXNPFEDSA-N
MW446.95 g/mol
LogP4.32
Rot. Bonds6

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

(3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 50991421) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID50991421
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Name(3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)ccc2F)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C23H28ClFN4O2/c24-20-14-28-22(29-23(30)16-2-1-7-26-13-16)11-18(20)19-10-17(3-4-21(19)25)27-12-15-5-8-31-9-6-15/h3-4,10-11,14-16,26-27H,1-2,5-9,12-13H2,(H,28,29,30)/t16-/m1/s1
InChIKeyLVCPMGSITFFASO-MRXNPFEDSA-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 (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide (CID 50991421) is (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc(NCC3CCOCC3)ccc2F)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is LVCPMGSITFFASO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c24-20-14-28-22(29-23(30)16-2-1-7-26-13-16)11-18(20)19-10-17(3-4-21(19)25)27-12-15-5-8-31-9-6-15/h3-4,10-11,14-16,26-27H,1-2,5-9,12-13H2,(H,28,29,30)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[2-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 (3R)-N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 50991421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).