3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide

C24H22ClF4NO — CID 25000274

IUPAC3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide
SMILESO=C(NC(F)(F)c1ccc(F)c(F)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C24H22ClF4NO/c25-18-4-1-16(2-5-18)22-9-14-7-15(10-22)12-23(11-14,13-22)21(31)30-24(28,29)17-3-6-19(26)20(27)8-17/h1-6,8,14-15H,7,9-13H2,(H,30,31)
InChIKeyLVSPSIRHBGYMPX-UHFFFAOYSA-N
MW451.89 g/mol
LogP6.32
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide

3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide (PubChem CID 25000274) has the molecular formula C24H22ClF4NO and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide
PubChem CID25000274
Molecular FormulaC24H22ClF4NO
Molecular Weight451.89 g/mol
Exact Mass451.13
IUPAC Name3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide
SMILESO=C(NC(F)(F)c1ccc(F)c(F)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C24H22ClF4NO/c25-18-4-1-16(2-5-18)22-9-14-7-15(10-22)12-23(11-14,13-22)21(31)30-24(28,29)17-3-6-19(26)20(27)8-17/h1-6,8,14-15H,7,9-13H2,(H,30,31)
InChIKeyLVSPSIRHBGYMPX-UHFFFAOYSA-N
XLogP6.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide (CID 25000274) is 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide is O=C(NC(F)(F)c1ccc(F)c(F)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide?
The InChIKey is LVSPSIRHBGYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4NO/c25-18-4-1-16(2-5-18)22-9-14-7-15(10-22)12-23(11-14,13-22)21(31)30-24(28,29)17-3-6-19(26)20(27)8-17/h1-6,8,14-15H,7,9-13H2,(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide?
3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide has a molecular weight of 451.89 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide is sourced from PubChem (CID 25000274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).