(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol

C19H29ClFN3O2 — CID 16677335

IUPAC(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2c(F)cccc2Cl)CC[C@H]1NCCCN1CCOCC1
InChIInChI=1S/C19H29ClFN3O2/c20-16-3-1-4-17(21)15(16)13-24-8-5-18(19(25)14-24)22-6-2-7-23-9-11-26-12-10-23/h1,3-4,18-19,22,25H,2,5-14H2/t18-,19-/m1/s1
InChIKeyIWBXDTJWULVIDI-RTBURBONSA-N
MW385.91 g/mol
LogP1.73
Rot. Bonds7

About (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol

(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol (PubChem CID 16677335) has the molecular formula C19H29ClFN3O2 and a molecular weight of 385.91 g/mol. Its IUPAC name is (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol
PubChem CID16677335
Molecular FormulaC19H29ClFN3O2
Molecular Weight385.91 g/mol
Exact Mass385.19
IUPAC Name(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2c(F)cccc2Cl)CC[C@H]1NCCCN1CCOCC1
InChIInChI=1S/C19H29ClFN3O2/c20-16-3-1-4-17(21)15(16)13-24-8-5-18(19(25)14-24)22-6-2-7-23-9-11-26-12-10-23/h1,3-4,18-19,22,25H,2,5-14H2/t18-,19-/m1/s1
InChIKeyIWBXDTJWULVIDI-RTBURBONSA-N
XLogP1.73
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.91
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 4720319
4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]morpholine
CID 171691361
[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133122079
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905861
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 74237935
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
3-chloro-2-(3-morpholin-4-ylpropyl)phenol
CID 170869480
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol (CID 16677335) is (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol is O[C@@H]1CN(Cc2c(F)cccc2Cl)CC[C@H]1NCCCN1CCOCC1.
What is the InChIKey of (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol?
The InChIKey is IWBXDTJWULVIDI-RTBURBONSA-N. The full InChI is InChI=1S/C19H29ClFN3O2/c20-16-3-1-4-17(21)15(16)13-24-8-5-18(19(25)14-24)22-6-2-7-23-9-11-26-12-10-23/h1,3-4,18-19,22,25H,2,5-14H2/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol?
(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol has a molecular weight of 385.91 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol is sourced from PubChem (CID 16677335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).