N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide

C20H21ClFN5O3 — CID 153468714

IUPACN-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)NN2CCN(C[C@@H](O)COc3ccc(Cl)c(F)c3)CC2)nc1
InChIInChI=1S/C20H21ClFN5O3/c1-23-14-2-5-19(24-11-14)20(29)25-27-8-6-26(7-9-27)12-15(28)13-30-16-3-4-17(21)18(22)10-16/h2-5,10-11,15,28H,6-9,12-13H2,(H,25,29)/t15-/m1/s1
InChIKeyKAPCYJNYTKZUQA-OAHLLOKOSA-N
MW433.87 g/mol
LogP2.13
Rot. Bonds7

About N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide

N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide (PubChem CID 153468714) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide
PubChem CID153468714
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC NameN-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)NN2CCN(C[C@@H](O)COc3ccc(Cl)c(F)c3)CC2)nc1
InChIInChI=1S/C20H21ClFN5O3/c1-23-14-2-5-19(24-11-14)20(29)25-27-8-6-26(7-9-27)12-15(28)13-30-16-3-4-17(21)18(22)10-16/h2-5,10-11,15,28H,6-9,12-13H2,(H,25,29)/t15-/m1/s1
InChIKeyKAPCYJNYTKZUQA-OAHLLOKOSA-N
XLogP2.13
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Pyridine-2-carboxylic acid N'-[2-(4-chloro-phenoxy)-acetyl]-hydrazide
CID 793931
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146458113
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-cyanopyridine-2-carboxamide
CID 146457967
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 146458071
5-chloro-N-[4-[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457766
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-cyanopyridine-2-carboxamide
CID 146457969
5-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146458044
5-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146458046
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 146458072
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146458114
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 155264540

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide?
The IUPAC name of N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide (CID 153468714) is N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide?
The canonical SMILES for N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide is [C-]#[N+]c1ccc(C(=O)NN2CCN(C[C@@H](O)COc3ccc(Cl)c(F)c3)CC2)nc1.
What is the InChIKey of N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide?
The InChIKey is KAPCYJNYTKZUQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-23-14-2-5-19(24-11-14)20(29)25-27-8-6-26(7-9-27)12-15(28)13-30-16-3-4-17(21)18(22)10-16/h2-5,10-11,15,28H,6-9,12-13H2,(H,25,29)/t15-/m1/s1.
What are the key properties of N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide?
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide is sourced from PubChem (CID 153468714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).