(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H24ClFN2O3 — CID 51683581

IUPAC(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClFN2O3/c21-15-9-12(1-4-16(15)22)11-23-5-7-24(8-6-23)19(25)17-13-2-3-14(10-13)18(17)20(26)27/h1,4,9,13-14,17-18H,2-3,5-8,10-11H2,(H,26,27)/t13-,14+,17-,18+/m1/s1
InChIKeyIPNCPTBPSQGIRF-NONVJHHQSA-N
MW394.87 g/mol
LogP2.87
Rot. Bonds4

About (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51683581) has the molecular formula C20H24ClFN2O3 and a molecular weight of 394.87 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51683581
Molecular FormulaC20H24ClFN2O3
Molecular Weight394.87 g/mol
Exact Mass394.15
IUPAC Name(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClFN2O3/c21-15-9-12(1-4-16(15)22)11-23-5-7-24(8-6-23)19(25)17-13-2-3-14(10-13)18(17)20(26)27/h1,4,9,13-14,17-18H,2-3,5-8,10-11H2,(H,26,27)/t13-,14+,17-,18+/m1/s1
InChIKeyIPNCPTBPSQGIRF-NONVJHHQSA-N
XLogP2.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51008772
(1S,2S,3R,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921997
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98150026
(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
(1S,2S,3R,4S)-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98188215
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012756
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51683581) is (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IPNCPTBPSQGIRF-NONVJHHQSA-N. The full InChI is InChI=1S/C20H24ClFN2O3/c21-15-9-12(1-4-16(15)22)11-23-5-7-24(8-6-23)19(25)17-13-2-3-14(10-13)18(17)20(26)27/h1,4,9,13-14,17-18H,2-3,5-8,10-11H2,(H,26,27)/t13-,14+,17-,18+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 394.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51683581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).