[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid

C15H18FN3O2 — CID 89442964

IUPAC[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid
SMILESN#Cc1cc(CCC2(NC(=O)O)CCNCC2)ccc1F
InChIInChI=1S/C15H18FN3O2/c16-13-2-1-11(9-12(13)10-17)3-4-15(19-14(20)21)5-7-18-8-6-15/h1-2,9,18-19H,3-8H2,(H,20,21)
InChIKeyIBAMPBUILIRYEI-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.02
Rot. Bonds4

About [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid

[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 89442964) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid
PubChem CID89442964
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid
SMILESN#Cc1cc(CCC2(NC(=O)O)CCNCC2)ccc1F
InChIInChI=1S/C15H18FN3O2/c16-13-2-1-11(9-12(13)10-17)3-4-15(19-14(20)21)5-7-18-8-6-15/h1-2,9,18-19H,3-8H2,(H,20,21)
InChIKeyIBAMPBUILIRYEI-UHFFFAOYSA-N
XLogP2.02
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid (CID 89442964) is [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid is N#Cc1cc(CCC2(NC(=O)O)CCNCC2)ccc1F.
What is the InChIKey of [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid?
The InChIKey is IBAMPBUILIRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-13-2-1-11(9-12(13)10-17)3-4-15(19-14(20)21)5-7-18-8-6-15/h1-2,9,18-19H,3-8H2,(H,20,21).
What are the key properties of [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid?
[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 291.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 89442964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).