N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide

C25H29ClFNO3 — CID 19452955

IUPACN-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29ClFNO3/c1-2-23(25-11-15-7-16(12-25)9-17(8-15)13-25)28-24(29)22-6-4-19(31-22)14-30-21-5-3-18(27)10-20(21)26/h3-6,10,15-17,23H,2,7-9,11-14H2,1H3,(H,28,29)
InChIKeyNKDLHPIMXWHLKG-UHFFFAOYSA-N
MW445.96 g/mol
LogP6.38
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide

N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19452955) has the molecular formula C25H29ClFNO3 and a molecular weight of 445.96 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19452955
Molecular FormulaC25H29ClFNO3
Molecular Weight445.96 g/mol
Exact Mass445.18
IUPAC NameN-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29ClFNO3/c1-2-23(25-11-15-7-16(12-25)9-17(8-15)13-25)28-24(29)22-6-4-19(31-22)14-30-21-5-3-18(27)10-20(21)26/h3-6,10,15-17,23H,2,7-9,11-14H2,1H3,(H,28,29)
InChIKeyNKDLHPIMXWHLKG-UHFFFAOYSA-N
XLogP6.38
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19456889
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459528
N-[1-(1-adamantyl)propyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446640
N-[1-(1-adamantyl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413323
N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413535
N-[1-(1-adamantyl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450525
methyl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19453002
5-[(2-chloro-4-fluorophenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19452883
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]furan-2-carboxamide
CID 110279886
N-[1-(1-adamantyl)propyl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19448416
N-[3-chloro-4-(difluoromethoxy)phenyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452984
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-methoxy-5-methylphenyl)furan-2-carboxamide
CID 19452910

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide (CID 19452955) is N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide is CCC(NC(=O)c1ccc(COc2ccc(F)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is NKDLHPIMXWHLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO3/c1-2-23(25-11-15-7-16(12-25)9-17(8-15)13-25)28-24(29)22-6-4-19(31-22)14-30-21-5-3-18(27)10-20(21)26/h3-6,10,15-17,23H,2,7-9,11-14H2,1H3,(H,28,29).
What are the key properties of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 445.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19452955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).