[(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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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).