(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol

C42H60ClN3O6 — CID 159162026

IUPAC(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCNC1.CO[C@@H](C)C(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C23H31NO3.C19H29ClN2O3/c1-26-17-8-7-15-23(25,19-10-9-16-24-18-19)21-13-5-6-14-22(21)27-20-11-3-2-4-12-20;1-14(25-2)18(23)22-11-5-9-19(24,16-7-4-10-21-13-16)15-6-3-8-17(20)12-15/h2-6,11-14,19,24-25H,7-10,15-18H2,1H3;3,6,8,12,14,16,21,24H,4-5,7,9-11,13H2,1-2H3,(H,22,23)/t19-,23+;14-,16+,19+/m10/s1
InChIKeyKKPIHBUMSLLLOR-OBENPWLWSA-N
MW738.41 g/mol
LogP6.94
Rot. Bonds17

About (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol

(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol (PubChem CID 159162026) has the molecular formula C42H60ClN3O6 and a molecular weight of 738.41 g/mol. Its IUPAC name is (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol.

Molecular Properties

Compound Name(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol
PubChem CID159162026
Molecular FormulaC42H60ClN3O6
Molecular Weight738.41 g/mol
Exact Mass737.42
IUPAC Name(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCNC1.CO[C@@H](C)C(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C23H31NO3.C19H29ClN2O3/c1-26-17-8-7-15-23(25,19-10-9-16-24-18-19)21-13-5-6-14-22(21)27-20-11-3-2-4-12-20;1-14(25-2)18(23)22-11-5-9-19(24,16-7-4-10-21-13-16)15-6-3-8-17(20)12-15/h2-6,11-14,19,24-25H,7-10,15-18H2,1H3;3,6,8,12,14,16,21,24H,4-5,7,9-11,13H2,1-2H3,(H,22,23)/t19-,23+;14-,16+,19+/m10/s1
InChIKeyKKPIHBUMSLLLOR-OBENPWLWSA-N
XLogP6.94
TPSA121.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.41
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide
CID 67189888
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide;N-[(1S)-1-(2,3-difluorophenyl)-5-methoxy-1-piperidin-3-ylpentyl]propanamide
CID 69469639
1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 59382838
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
CID 69469534
(1S)-1-(3-chlorophenyl)-2-(2-methoxyethoxy)-1-piperidin-3-ylethanol
CID 67192489
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-5-methoxy-1-[5-methyl-2-(4-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162263119
(1S)-1-[2-(5-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162119825
[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68850063
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 87545778
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]piperidine
CID 59382829
(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191338

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The IUPAC name of (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol (CID 159162026) is (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol.
What is the SMILES notation for (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The canonical SMILES for (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol is COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCNC1.CO[C@@H](C)C(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1.
What is the InChIKey of (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The InChIKey is KKPIHBUMSLLLOR-OBENPWLWSA-N. The full InChI is InChI=1S/C23H31NO3.C19H29ClN2O3/c1-26-17-8-7-15-23(25,19-10-9-16-24-18-19)21-13-5-6-14-22(21)27-20-11-3-2-4-12-20;1-14(25-2)18(23)22-11-5-9-19(24,16-7-4-10-21-13-16)15-6-3-8-17(20)12-15/h2-6,11-14,19,24-25H,7-10,15-18H2,1H3;3,6,8,12,14,16,21,24H,4-5,7,9-11,13H2,1-2H3,(H,22,23)/t19-,23+;14-,16+,19+/m10/s1.
What are the key properties of (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol?
(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol has a molecular weight of 738.41 g/mol, XLogP of 6.94, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol is sourced from PubChem (CID 159162026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).