(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone

C20H20ClF2NO2 — CID 42357483

IUPAC(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H20ClF2NO2/c21-18-10-16(23)6-7-17(18)19(26)24-9-1-8-20(12-24,13-25)11-14-2-4-15(22)5-3-14/h2-7,10,25H,1,8-9,11-13H2/t20-/m1/s1
InChIKeyKHAQBAORIPNTRV-HXUWFJFHSA-N
MW379.83 g/mol
LogP4.08
Rot. Bonds4

About (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 42357483) has the molecular formula C20H20ClF2NO2 and a molecular weight of 379.83 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID42357483
Molecular FormulaC20H20ClF2NO2
Molecular Weight379.83 g/mol
Exact Mass379.12
IUPAC Name(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H20ClF2NO2/c21-18-10-16(23)6-7-17(18)19(26)24-9-1-8-20(12-24,13-25)11-14-2-4-15(22)5-3-14/h2-7,10,25H,1,8-9,11-13H2/t20-/m1/s1
InChIKeyKHAQBAORIPNTRV-HXUWFJFHSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Chloro-4,5-difluorobenzoyl)-4-(2-phenylethyl)piperazine
CID 1244283
[1-(5-Chloro-2-fluorobenzoyl)-3-(2-methylbenzyl)piperidin-3-yl]methanol
CID 16188698
[1-(4-Fluorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16188882
[1-(2-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16191953
[1-(2-Chloro-4-fluorobenzyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 23723479
[1-(3-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16192343
(1-(2-Chlorobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906134
(1-(2-Chloro-4-fluorobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906255
2-chloro-6-fluoro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448799
[1-(2-Fluorobenzoyl)-3-(2-fluorobenzyl)-3-piperidinyl]methanol
CID 45176446
{3-(2-Fluorobenzyl)-1-[(2'-fluoro-2-biphenylyl)carbonyl]-3-piperidinyl}methanol
CID 45186384
Ethyl 1-(2-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49778661

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 42357483) is (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCC[C@@](CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is KHAQBAORIPNTRV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20ClF2NO2/c21-18-10-16(23)6-7-17(18)19(26)24-9-1-8-20(12-24,13-25)11-14-2-4-15(22)5-3-14/h2-7,10,25H,1,8-9,11-13H2/t20-/m1/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 379.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 42357483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).