(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide

C27H35N3O3 — CID 90947766

IUPAC(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(C2CCN(C)[C@H](O)C2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H35N3O3/c1-19(2)17-24(27(32)29-15-14-28)33-26(21-7-5-4-6-8-21)22-11-9-20(10-12-22)23-13-16-30(3)25(31)18-23/h4-12,19,23-26,31H,13,15-18H2,1-3H3,(H,29,32)/t23?,24-,25+,26?/m0/s1
InChIKeyJQCCEDIINBNNRU-OONXHFSZSA-N
MW449.60 g/mol
LogP3.97
Rot. Bonds9

About (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide (PubChem CID 90947766) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
PubChem CID90947766
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(C2CCN(C)[C@H](O)C2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H35N3O3/c1-19(2)17-24(27(32)29-15-14-28)33-26(21-7-5-4-6-8-21)22-11-9-20(10-12-22)23-13-16-30(3)25(31)18-23/h4-12,19,23-26,31H,13,15-18H2,1-3H3,(H,29,32)/t23?,24-,25+,26?/m0/s1
InChIKeyJQCCEDIINBNNRU-OONXHFSZSA-N
XLogP3.97
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847393
methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 91382709
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium
CID 58176182
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
CID 87953227
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide (CID 90947766) is (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide is CC(C)C[C@H](OC(c1ccccc1)c1ccc(C2CCN(C)[C@H](O)C2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide?
The InChIKey is JQCCEDIINBNNRU-OONXHFSZSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(2)17-24(27(32)29-15-14-28)33-26(21-7-5-4-6-8-21)22-11-9-20(10-12-22)23-13-16-30(3)25(31)18-23/h4-12,19,23-26,31H,13,15-18H2,1-3H3,(H,29,32)/t23?,24-,25+,26?/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide has a molecular weight of 449.60 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide is sourced from PubChem (CID 90947766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).