3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide

C24H18F6N2O2 — CID 138609037

IUPAC3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)(F)C1
InChIInChI=1S/C24H18F6N2O2/c25-17-5-7-18(8-6-17)32-21(34)22(12-23(26,27)13-22)16-3-1-14(2-4-16)19-10-31-20(24(28,29)30)9-15(19)11-33/h1-10,33H,11-13H2,(H,32,34)
InChIKeyBZERBBHQRWKZER-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.70
Rot. Bonds5

About 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide

3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide (PubChem CID 138609037) has the molecular formula C24H18F6N2O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide
PubChem CID138609037
Molecular FormulaC24H18F6N2O2
Molecular Weight480.41 g/mol
Exact Mass480.13
IUPAC Name3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)(F)C1
InChIInChI=1S/C24H18F6N2O2/c25-17-5-7-18(8-6-17)32-21(34)22(12-23(26,27)13-22)16-3-1-14(2-4-16)19-10-31-20(24(28,29)30)9-15(19)11-33/h1-10,33H,11-13H2,(H,32,34)
InChIKeyBZERBBHQRWKZER-UHFFFAOYSA-N
XLogP5.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide (CID 138609037) is 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide is O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide?
The InChIKey is BZERBBHQRWKZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O2/c25-17-5-7-18(8-6-17)32-21(34)22(12-23(26,27)13-22)16-3-1-14(2-4-16)19-10-31-20(24(28,29)30)9-15(19)11-33/h1-10,33H,11-13H2,(H,32,34).
What are the key properties of 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide?
3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide has a molecular weight of 480.41 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 138609037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).