(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide

C52H76ClF4N5O6 — CID 87846691

IUPAC(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
SMILESCC(=O)NCCC[C@@](O)(c1cc(F)cc(F)c1)[C@@H]1CCCNC1.CC(=O)NCCC[C@@](O)(c1cccc(F)c1F)[C@@H]1CCCNC1.COCCCC[C@@](O)(c1cccc(Cl)c1C)[C@@H]1CCCNC1
InChIInChI=1S/C18H28ClNO2.2C17H24F2N2O2/c1-14-16(8-5-9-17(14)19)18(21,10-3-4-12-22-2)15-7-6-11-20-13-15;1-12(22)21-10-4-8-17(23,13-5-3-9-20-11-13)14-6-2-7-15(18)16(14)19;1-12(22)21-7-3-5-17(23,13-4-2-6-20-11-13)14-8-15(18)10-16(19)9-14/h5,8-9,15,20-21H,3-4,6-7,10-13H2,1-2H3;2,6-7,13,20,23H,3-5,8-11H2,1H3,(H,21,22);8-10,13,20,23H,2-7,11H2,1H3,(H,21,22)/t15-,18+;2*13-,17+/m111/s1
InChIKeyBGYYUWVSCLQAKO-HOKLISASSA-N
MW978.65 g/mol
LogP7.79
Rot. Bonds19

About (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide

(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide (PubChem CID 87846691) has the molecular formula C52H76ClF4N5O6 and a molecular weight of 978.65 g/mol. Its IUPAC name is (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide.

Molecular Properties

Compound Name(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
PubChem CID87846691
Molecular FormulaC52H76ClF4N5O6
Molecular Weight978.65 g/mol
Exact Mass977.54
IUPAC Name(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
SMILESCC(=O)NCCC[C@@](O)(c1cc(F)cc(F)c1)[C@@H]1CCCNC1.CC(=O)NCCC[C@@](O)(c1cccc(F)c1F)[C@@H]1CCCNC1.COCCCC[C@@](O)(c1cccc(Cl)c1C)[C@@H]1CCCNC1
InChIInChI=1S/C18H28ClNO2.2C17H24F2N2O2/c1-14-16(8-5-9-17(14)19)18(21,10-3-4-12-22-2)15-7-6-11-20-13-15;1-12(22)21-10-4-8-17(23,13-5-3-9-20-11-13)14-6-2-7-15(18)16(14)19;1-12(22)21-7-3-5-17(23,13-4-2-6-20-11-13)14-8-15(18)10-16(19)9-14/h5,8-9,15,20-21H,3-4,6-7,10-13H2,1-2H3;2,6-7,13,20,23H,3-5,8-11H2,1H3,(H,21,22);8-10,13,20,23H,2-7,11H2,1H3,(H,21,22)/t15-,18+;2*13-,17+/m111/s1
InChIKeyBGYYUWVSCLQAKO-HOKLISASSA-N
XLogP7.79
TPSA164.21 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.65
LogP ≤ 57.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
The IUPAC name of (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide (CID 87846691) is (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide.
What is the SMILES notation for (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
The canonical SMILES for (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide is CC(=O)NCCC[C@@](O)(c1cc(F)cc(F)c1)[C@@H]1CCCNC1.CC(=O)NCCC[C@@](O)(c1cccc(F)c1F)[C@@H]1CCCNC1.COCCCC[C@@](O)(c1cccc(Cl)c1C)[C@@H]1CCCNC1.
What is the InChIKey of (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
The InChIKey is BGYYUWVSCLQAKO-HOKLISASSA-N. The full InChI is InChI=1S/C18H28ClNO2.2C17H24F2N2O2/c1-14-16(8-5-9-17(14)19)18(21,10-3-4-12-22-2)15-7-6-11-20-13-15;1-12(22)21-10-4-8-17(23,13-5-3-9-20-11-13)14-6-2-7-15(18)16(14)19;1-12(22)21-7-3-5-17(23,13-4-2-6-20-11-13)14-8-15(18)10-16(19)9-14/h5,8-9,15,20-21H,3-4,6-7,10-13H2,1-2H3;2,6-7,13,20,23H,3-5,8-11H2,1H3,(H,21,22);8-10,13,20,23H,2-7,11H2,1H3,(H,21,22)/t15-,18+;2*13-,17+/m111/s1.
What are the key properties of (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide has a molecular weight of 978.65 g/mol, XLogP of 7.79, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide is sourced from PubChem (CID 87846691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).