[(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid

C21H26ClFN4O5S — CID 91586480

IUPAC[(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](CCCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H26ClFN4O5S/c22-18-13-15(23)5-6-19(18)32-17-7-11-27(12-8-17)33(30,31)14-16(26-21(28)29)3-1-4-20-24-9-2-10-25-20/h2,5-6,9-10,13,16-17,26H,1,3-4,7-8,11-12,14H2,(H,28,29)/t16-/m1/s1
InChIKeyHTDFBDCLSNCKNX-MRXNPFEDSA-N
MW500.98 g/mol
LogP3.10
Rot. Bonds10

About [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid

[(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid (PubChem CID 91586480) has the molecular formula C21H26ClFN4O5S and a molecular weight of 500.98 g/mol. Its IUPAC name is [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid
PubChem CID91586480
Molecular FormulaC21H26ClFN4O5S
Molecular Weight500.98 g/mol
Exact Mass500.13
IUPAC Name[(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](CCCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H26ClFN4O5S/c22-18-13-15(23)5-6-19(18)32-17-7-11-27(12-8-17)33(30,31)14-16(26-21(28)29)3-1-4-20-24-9-2-10-25-20/h2,5-6,9-10,13,16-17,26H,1,3-4,7-8,11-12,14H2,(H,28,29)/t16-/m1/s1
InChIKeyHTDFBDCLSNCKNX-MRXNPFEDSA-N
XLogP3.10
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
CID 91253803
N-[2-[4-(2,4-dichlorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]-N-hydroxyformamide
CID 58685788
N-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 68902839
4-(4-chloro-2-fluorophenoxy)-1-(2-phenylethylsulfonyl)piperidine
CID 175243852
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
2-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxypyrimidine
CID 90558927
2-(2-chloro-4-fluorophenoxy)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 131943396
3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
CID 134135732
3-[4-(2-chloro-4-fluorophenyl)piperidin-1-yl]sulfonyl-N-hydroxy-2-piperidin-4-ylpropanamide
CID 87873092
2-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 136539939
4-chloro-N-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 24952651
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid (CID 91586480) is [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid is O=C(O)N[C@H](CCCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid?
The InChIKey is HTDFBDCLSNCKNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClFN4O5S/c22-18-13-15(23)5-6-19(18)32-17-7-11-27(12-8-17)33(30,31)14-16(26-21(28)29)3-1-4-20-24-9-2-10-25-20/h2,5-6,9-10,13,16-17,26H,1,3-4,7-8,11-12,14H2,(H,28,29)/t16-/m1/s1.
What are the key properties of [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid?
[(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid has a molecular weight of 500.98 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]carbamic acid is sourced from PubChem (CID 91586480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).