N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide

C22H22ClF3N2O2 — CID 139533917

IUPACN-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1)C1CCC2(CC1)COc1ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H22ClF3N2O2/c1-13(19(29)28-17-4-2-16(23)3-5-17)14-6-8-21(9-7-14)12-30-20-18(21)10-15(11-27-20)22(24,25)26/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,28,29)
InChIKeyLARQRQRFGGPTHE-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.85
Rot. Bonds3

About N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide

N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide (PubChem CID 139533917) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide
PubChem CID139533917
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC NameN-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1)C1CCC2(CC1)COc1ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H22ClF3N2O2/c1-13(19(29)28-17-4-2-16(23)3-5-17)14-6-8-21(9-7-14)12-30-20-18(21)10-15(11-27-20)22(24,25)26/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,28,29)
InChIKeyLARQRQRFGGPTHE-UHFFFAOYSA-N
XLogP5.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide (CID 139533917) is N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide is CC(C(=O)Nc1ccc(Cl)cc1)C1CCC2(CC1)COc1ncc(C(F)(F)F)cc12.
What is the InChIKey of N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide?
The InChIKey is LARQRQRFGGPTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c1-13(19(29)28-17-4-2-16(23)3-5-17)14-6-8-21(9-7-14)12-30-20-18(21)10-15(11-27-20)22(24,25)26/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,28,29).
What are the key properties of N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide?
N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide has a molecular weight of 438.88 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[5-(trifluoromethyl)spiro[2H-furo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl]propanamide is sourced from PubChem (CID 139533917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).