N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide

C22H22ClN5O — CID 51589039

IUPACN-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1cccnc1)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C22H22ClN5O/c23-19-8-6-16(7-9-19)20(17-5-4-10-24-13-17)27-21(29)18-14-25-22(26-15-18)28-11-2-1-3-12-28/h4-10,13-15,20H,1-3,11-12H2,(H,27,29)/t20-/m0/s1
InChIKeyZYYRKNCMADTGNX-FQEVSTJZSA-N
MW407.91 g/mol
LogP4.03
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide

N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 51589039) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
PubChem CID51589039
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC NameN-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1cccnc1)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C22H22ClN5O/c23-19-8-6-16(7-9-19)20(17-5-4-10-24-13-17)27-21(29)18-14-25-22(26-15-18)28-11-2-1-3-12-28/h4-10,13-15,20H,1-3,11-12H2,(H,27,29)/t20-/m0/s1
InChIKeyZYYRKNCMADTGNX-FQEVSTJZSA-N
XLogP4.03
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 51589039) is N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide is O=C(N[C@@H](c1ccc(Cl)cc1)c1cccnc1)c1cnc(N2CCCCC2)nc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is ZYYRKNCMADTGNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-19-8-6-16(7-9-19)20(17-5-4-10-24-13-17)27-21(29)18-14-25-22(26-15-18)28-11-2-1-3-12-28/h4-10,13-15,20H,1-3,11-12H2,(H,27,29)/t20-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 407.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 51589039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).