(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide

C27H27ClN6O — CID 71289194

IUPAC(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](c2cc(-c3ccc(Cl)cc3)nn2-c2ncccn2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C27H27ClN6O/c1-2-29-27(35)33-18-21(11-14-24(33)20-7-4-3-5-8-20)25-17-23(19-9-12-22(28)13-10-19)32-34(25)26-30-15-6-16-31-26/h3-10,12-13,15-17,21,24H,2,11,14,18H2,1H3,(H,29,35)/t21-,24+/m0/s1
InChIKeyRFXVMBSCUWJWOP-XUZZJYLKSA-N
MW487.01 g/mol
LogP5.63
Rot. Bonds5

About (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide

(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide (PubChem CID 71289194) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide
PubChem CID71289194
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](c2cc(-c3ccc(Cl)cc3)nn2-c2ncccn2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C27H27ClN6O/c1-2-29-27(35)33-18-21(11-14-24(33)20-7-4-3-5-8-20)25-17-23(19-9-12-22(28)13-10-19)32-34(25)26-30-15-6-16-31-26/h3-10,12-13,15-17,21,24H,2,11,14,18H2,1H3,(H,29,35)/t21-,24+/m0/s1
InChIKeyRFXVMBSCUWJWOP-XUZZJYLKSA-N
XLogP5.63
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide?
The IUPAC name of (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide (CID 71289194) is (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide?
The canonical SMILES for (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide is CCNC(=O)N1C[C@@H](c2cc(-c3ccc(Cl)cc3)nn2-c2ncccn2)CC[C@@H]1c1ccccc1.
What is the InChIKey of (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide?
The InChIKey is RFXVMBSCUWJWOP-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-2-29-27(35)33-18-21(11-14-24(33)20-7-4-3-5-8-20)25-17-23(19-9-12-22(28)13-10-19)32-34(25)26-30-15-6-16-31-26/h3-10,12-13,15-17,21,24H,2,11,14,18H2,1H3,(H,29,35)/t21-,24+/m0/s1.
What are the key properties of (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide?
(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 71289194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).