(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide

C22H26ClN3O3 — CID 149132307

IUPAC(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1)C(=O)NCc1cc(Cl)ccc1O
InChIInChI=1S/C22H26ClN3O3/c1-14(21(28)25-13-17-11-18(23)7-8-20(17)27)26-22(29)19-12-16(9-10-24-19)15-5-3-2-4-6-15/h2-8,11,14,16,19,24,27H,9-10,12-13H2,1H3,(H,25,28)(H,26,29)/t14-,16-,19+/m0/s1
InChIKeyRCXPMLSRMHVNNF-URLQWDBASA-N
MW415.92 g/mol
LogP2.70
Rot. Bonds6

About (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide (PubChem CID 149132307) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
PubChem CID149132307
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1)C(=O)NCc1cc(Cl)ccc1O
InChIInChI=1S/C22H26ClN3O3/c1-14(21(28)25-13-17-11-18(23)7-8-20(17)27)26-22(29)19-12-16(9-10-24-19)15-5-3-2-4-6-15/h2-8,11,14,16,19,24,27H,9-10,12-13H2,1H3,(H,25,28)(H,26,29)/t14-,16-,19+/m0/s1
InChIKeyRCXPMLSRMHVNNF-URLQWDBASA-N
XLogP2.70
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide (CID 149132307) is (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide is C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1)C(=O)NCc1cc(Cl)ccc1O.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide?
The InChIKey is RCXPMLSRMHVNNF-URLQWDBASA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-14(21(28)25-13-17-11-18(23)7-8-20(17)27)26-22(29)19-12-16(9-10-24-19)15-5-3-2-4-6-15/h2-8,11,14,16,19,24,27H,9-10,12-13H2,1H3,(H,25,28)(H,26,29)/t14-,16-,19+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide is sourced from PubChem (CID 149132307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).