5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid

C19H18ClF3N2O4 — CID 167760330

IUPAC5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)cc(-c2ccc(C#N)o2)c1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN2O2.C2HF3O2/c1-11-8-12(18)9-15(16-3-2-14(10-19)21-16)17(11)22-13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,8-9,13,20H,4-7H2,1H3;(H,6,7)
InChIKeyOZDLGUAFLZYKTO-UHFFFAOYSA-N
MW430.81 g/mol
LogP4.54
Rot. Bonds3

About 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid

5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 167760330) has the molecular formula C19H18ClF3N2O4 and a molecular weight of 430.81 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID167760330
Molecular FormulaC19H18ClF3N2O4
Molecular Weight430.81 g/mol
Exact Mass430.09
IUPAC Name5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)cc(-c2ccc(C#N)o2)c1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN2O2.C2HF3O2/c1-11-8-12(18)9-15(16-3-2-14(10-19)21-16)17(11)22-13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,8-9,13,20H,4-7H2,1H3;(H,6,7)
InChIKeyOZDLGUAFLZYKTO-UHFFFAOYSA-N
XLogP4.54
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 167760330) is 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid is Cc1cc(Cl)cc(-c2ccc(C#N)o2)c1OC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OZDLGUAFLZYKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2.C2HF3O2/c1-11-8-12(18)9-15(16-3-2-14(10-19)21-16)17(11)22-13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,8-9,13,20H,4-7H2,1H3;(H,6,7).
What are the key properties of 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid?
5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 430.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-methyl-2-piperidin-4-yloxyphenyl)furan-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167760330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).