N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide

C25H26ClFN4O3 — CID 150342489

IUPACN-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3Cl)c(F)c2)ccn1
InChIInChI=1S/C25H26ClFN4O3/c1-15(32)29-23-11-16(9-10-28-23)14-34-18-6-8-21(20(27)13-18)30-24(33)31-22-12-17(25(2,3)4)5-7-19(22)26/h5-13H,14H2,1-4H3,(H,28,29,32)(H2,30,31,33)
InChIKeyGRZQZOCOHIGAEB-UHFFFAOYSA-N
MW484.96 g/mol
LogP6.35
Rot. Bonds6

About N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide

N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide (PubChem CID 150342489) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide
PubChem CID150342489
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC NameN-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3Cl)c(F)c2)ccn1
InChIInChI=1S/C25H26ClFN4O3/c1-15(32)29-23-11-16(9-10-28-23)14-34-18-6-8-21(20(27)13-18)30-24(33)31-22-12-17(25(2,3)4)5-7-19(22)26/h5-13H,14H2,1-4H3,(H,28,29,32)(H2,30,31,33)
InChIKeyGRZQZOCOHIGAEB-UHFFFAOYSA-N
XLogP6.35
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide (CID 150342489) is N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3Cl)c(F)c2)ccn1.
What is the InChIKey of N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide?
The InChIKey is GRZQZOCOHIGAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-15(32)29-23-11-16(9-10-28-23)14-34-18-6-8-21(20(27)13-18)30-24(33)31-22-12-17(25(2,3)4)5-7-19(22)26/h5-13H,14H2,1-4H3,(H,28,29,32)(H2,30,31,33).
What are the key properties of N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide?
N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide has a molecular weight of 484.96 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(5-tert-butyl-2-chlorophenyl)carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 150342489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).