(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

C18H25ClFNO2 — CID 72861837

IUPAC(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESC[C@@H]1CN(Cc2ccc(F)cc2Cl)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H25ClFNO2/c1-13-11-21(12-14-2-3-16(20)10-17(14)19)7-6-18(13,22)15-4-8-23-9-5-15/h2-3,10,13,15,22H,4-9,11-12H2,1H3/t13-,18+/m1/s1
InChIKeyXOOCAXUPDDVFRO-ACJLOTCBSA-N
MW341.85 g/mol
LogP3.48
Rot. Bonds3

About (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol (PubChem CID 72861837) has the molecular formula C18H25ClFNO2 and a molecular weight of 341.85 g/mol. Its IUPAC name is (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
PubChem CID72861837
Molecular FormulaC18H25ClFNO2
Molecular Weight341.85 g/mol
Exact Mass341.16
IUPAC Name(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESC[C@@H]1CN(Cc2ccc(F)cc2Cl)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H25ClFNO2/c1-13-11-21(12-14-2-3-16(20)10-17(14)19)7-6-18(13,22)15-4-8-23-9-5-15/h2-3,10,13,15,22H,4-9,11-12H2,1H3/t13-,18+/m1/s1
InChIKeyXOOCAXUPDDVFRO-ACJLOTCBSA-N
XLogP3.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol with MolForge

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylpiperidin-4-ol
CID 70717089
1-(furan-3-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
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3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 70740281
(2,4-difluorophenyl)-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methanone
CID 72840549
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
CID 114682230
1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
(3R,4R)-1-(cyclopentylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 86283593
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 72878100
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
(3R,4R)-4-cyclobutyl-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpiperidin-4-ol
CID 72910665
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267
4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The IUPAC name of (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol (CID 72861837) is (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol is C[C@@H]1CN(Cc2ccc(F)cc2Cl)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The InChIKey is XOOCAXUPDDVFRO-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H25ClFNO2/c1-13-11-21(12-14-2-3-16(20)10-17(14)19)7-6-18(13,22)15-4-8-23-9-5-15/h2-3,10,13,15,22H,4-9,11-12H2,1H3/t13-,18+/m1/s1.
What are the key properties of (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol has a molecular weight of 341.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol is sourced from PubChem (CID 72861837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).