butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid

C23H30FN3O4 — CID 118278339

IUPACbutyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCCCCN(C(=O)O)C(COc1ccc(-c2ccncc2C(N)=O)c(F)c1)CC(C)C
InChIInChI=1S/C23H30FN3O4/c1-4-5-10-27(23(29)30)16(11-15(2)3)14-31-17-6-7-19(21(24)12-17)18-8-9-26-13-20(18)22(25)28/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H2,25,28)(H,29,30)
InChIKeyBQOJRQYIVMEPEW-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.56
Rot. Bonds11

About butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid

butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid (PubChem CID 118278339) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Namebutyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
PubChem CID118278339
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Namebutyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCCCCN(C(=O)O)C(COc1ccc(-c2ccncc2C(N)=O)c(F)c1)CC(C)C
InChIInChI=1S/C23H30FN3O4/c1-4-5-10-27(23(29)30)16(11-15(2)3)14-31-17-6-7-19(21(24)12-17)18-8-9-26-13-20(18)22(25)28/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H2,25,28)(H,29,30)
InChIKeyBQOJRQYIVMEPEW-UHFFFAOYSA-N
XLogP4.56
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid (CID 118278339) is butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid is CCCCN(C(=O)O)C(COc1ccc(-c2ccncc2C(N)=O)c(F)c1)CC(C)C.
What is the InChIKey of butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The InChIKey is BQOJRQYIVMEPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-4-5-10-27(23(29)30)16(11-15(2)3)14-31-17-6-7-19(21(24)12-17)18-8-9-26-13-20(18)22(25)28/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H2,25,28)(H,29,30).
What are the key properties of butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid has a molecular weight of 431.51 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[4-(3-carbamoyl-4-pyridinyl)-3-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118278339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).