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

C24H20F5N3O4 — CID 126602335

IUPAC[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C24H20F5N3O4/c25-23(26)7-9-32(10-8-23)21(33)15-2-5-19(30-12-15)14-1-4-17(18(11-14)24(27,28)29)20-6-3-16(36-20)13-31-22(34)35/h1-6,11-12,31H,7-10,13H2,(H,34,35)
InChIKeyTXJWRKIXFMPECU-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.67
Rot. Bonds5

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 126602335) 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 CID126602335
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
SMILESO=C(O)NCc1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C24H20F5N3O4/c25-23(26)7-9-32(10-8-23)21(33)15-2-5-19(30-12-15)14-1-4-17(18(11-14)24(27,28)29)20-6-3-16(36-20)13-31-22(34)35/h1-6,11-12,31H,7-10,13H2,(H,34,35)
InChIKeyTXJWRKIXFMPECU-UHFFFAOYSA-N
XLogP5.67
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
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 126602335) 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 O=C(O)NCc1ccc(-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 TXJWRKIXFMPECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O4/c25-23(26)7-9-32(10-8-23)21(33)15-2-5-19(30-12-15)14-1-4-17(18(11-14)24(27,28)29)20-6-3-16(36-20)13-31-22(34)35/h1-6,11-12,31H,7-10,13H2,(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 5.67, 5 rotatable bonds, 2 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 126602335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).