(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid

C25H28Cl2N2O6S — CID 71462391

IUPAC(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C25H28Cl2N2O6S/c1-36(33,34)19-4-2-3-16(13-19)24(30)29-12-9-23(20(15-29)25(31)32)28-10-7-17(8-11-28)35-18-5-6-21(26)22(27)14-18/h2-6,13-14,17,20,23H,7-12,15H2,1H3,(H,31,32)/t20-,23-/m1/s1
InChIKeyNXHYSNCNFYHMIU-NFBKMPQASA-N
MW555.48 g/mol
LogP3.86
Rot. Bonds6

About (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid

(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 71462391) has the molecular formula C25H28Cl2N2O6S and a molecular weight of 555.48 g/mol. Its IUPAC name is (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
PubChem CID71462391
Molecular FormulaC25H28Cl2N2O6S
Molecular Weight555.48 g/mol
Exact Mass554.10
IUPAC Name(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C25H28Cl2N2O6S/c1-36(33,34)19-4-2-3-16(13-19)24(30)29-12-9-23(20(15-29)25(31)32)28-10-7-17(8-11-28)35-18-5-6-21(26)22(27)14-18/h2-6,13-14,17,20,23H,7-12,15H2,1H3,(H,31,32)/t20-,23-/m1/s1
InChIKeyNXHYSNCNFYHMIU-NFBKMPQASA-N
XLogP3.86
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 22397435
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 67169946
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114801186
[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341930
trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91273291
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]cyclohexanecarbonyl]benzamide
CID 10227360
1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587113
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid (CID 71462391) is (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid is CS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is NXHYSNCNFYHMIU-NFBKMPQASA-N. The full InChI is InChI=1S/C25H28Cl2N2O6S/c1-36(33,34)19-4-2-3-16(13-19)24(30)29-12-9-23(20(15-29)25(31)32)28-10-7-17(8-11-28)35-18-5-6-21(26)22(27)14-18/h2-6,13-14,17,20,23H,7-12,15H2,1H3,(H,31,32)/t20-,23-/m1/s1.
What are the key properties of (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 555.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 71462391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).