N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

C22H21F3N2O4 — CID 163380290

IUPACN-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1(CO)CCC1
InChIInChI=1S/C22H21F3N2O4/c1-13-18(20(29)27-21(12-28)7-3-8-21)16-10-15(5-6-17(16)31-13)30-11-14-4-2-9-26-19(14)22(23,24)25/h2,4-6,9-10,28H,3,7-8,11-12H2,1H3,(H,27,29)
InChIKeyPMBPCASELIHKRY-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.38
Rot. Bonds6

About N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380290) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380290
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1(CO)CCC1
InChIInChI=1S/C22H21F3N2O4/c1-13-18(20(29)27-21(12-28)7-3-8-21)16-10-15(5-6-17(16)31-13)30-11-14-4-2-9-26-19(14)22(23,24)25/h2,4-6,9-10,28H,3,7-8,11-12H2,1H3,(H,27,29)
InChIKeyPMBPCASELIHKRY-UHFFFAOYSA-N
XLogP4.38
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (CID 163380290) is N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1(CO)CCC1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is PMBPCASELIHKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-13-18(20(29)27-21(12-28)7-3-8-21)16-10-15(5-6-17(16)31-13)30-11-14-4-2-9-26-19(14)22(23,24)25/h2,4-6,9-10,28H,3,7-8,11-12H2,1H3,(H,27,29).
What are the key properties of N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).