[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid

C24H24FN7O3 — CID 89444996

IUPAC[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid
SMILESN#Cc1cc(CCC2(NC(=O)O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F
InChIInChI=1S/C24H24FN7O3/c25-21-6-3-18(13-19(21)15-26)7-8-24(28-23(34)35)9-11-31(12-10-24)22(33)14-17-1-4-20(5-2-17)32-16-27-29-30-32/h1-6,13,16,28H,7-12,14H2,(H,34,35)
InChIKeyVTUVLICISYAGTB-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.48
Rot. Bonds7

About [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid

[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid (PubChem CID 89444996) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid
PubChem CID89444996
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid
SMILESN#Cc1cc(CCC2(NC(=O)O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F
InChIInChI=1S/C24H24FN7O3/c25-21-6-3-18(13-19(21)15-26)7-8-24(28-23(34)35)9-11-31(12-10-24)22(33)14-17-1-4-20(5-2-17)32-16-27-29-30-32/h1-6,13,16,28H,7-12,14H2,(H,34,35)
InChIKeyVTUVLICISYAGTB-UHFFFAOYSA-N
XLogP2.48
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid (CID 89444996) is [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid is N#Cc1cc(CCC2(NC(=O)O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F.
What is the InChIKey of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid?
The InChIKey is VTUVLICISYAGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c25-21-6-3-18(13-19(21)15-26)7-8-24(28-23(34)35)9-11-31(12-10-24)22(33)14-17-1-4-20(5-2-17)32-16-27-29-30-32/h1-6,13,16,28H,7-12,14H2,(H,34,35).
What are the key properties of [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid?
[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid has a molecular weight of 477.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 89444996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).