[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid

C24H20F5N3O4 — CID 126602336

IUPAC[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C24H20F5N3O4/c1-31(22(34)35)20-7-6-19(36-20)16-4-2-14(12-17(16)24(27,28)29)18-5-3-15(13-30-18)21(33)32-10-8-23(25,26)9-11-32/h2-7,12-13H,8-11H2,1H3,(H,34,35)
InChIKeyZSHWJDJEVIPHHC-UHFFFAOYSA-N
MW509.43 g/mol
LogP6.01
Rot. Bonds4

About [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid

[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid (PubChem CID 126602336) has the molecular formula C24H20F5N3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
PubChem CID126602336
Molecular FormulaC24H20F5N3O4
Molecular Weight509.43 g/mol
Exact Mass509.14
IUPAC Name[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C24H20F5N3O4/c1-31(22(34)35)20-7-6-19(36-20)16-4-2-14(12-17(16)24(27,28)29)18-5-3-15(13-30-18)21(33)32-10-8-23(25,26)9-11-32/h2-7,12-13H,8-11H2,1H3,(H,34,35)
InChIKeyZSHWJDJEVIPHHC-UHFFFAOYSA-N
XLogP6.01
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid?
The IUPAC name of [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid (CID 126602336) is [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid?
The canonical SMILES for [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2C(F)(F)F)o1.
What is the InChIKey of [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid?
The InChIKey is ZSHWJDJEVIPHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O4/c1-31(22(34)35)20-7-6-19(36-20)16-4-2-14(12-17(16)24(27,28)29)18-5-3-15(13-30-18)21(33)32-10-8-23(25,26)9-11-32/h2-7,12-13H,8-11H2,1H3,(H,34,35).
What are the key properties of [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid?
[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid has a molecular weight of 509.43 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 126602336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).