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NAVRVFDGAOKVPX-UHFFFAOYSA-M

C14H15F3N3O3- — CID 154114146

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)9-1-3-10(4-2-9)18-12(21)19-11-5-7-20(8-6-11)13(22)23/h1-4,11H,5-8H2,(H,22,23)(H2,18,19,21)/p-1
InChIKeyNAVRVFDGAOKVPX-UHFFFAOYSA-M
MW330.29 g/mol
LogP1.63
Rot. Bonds2

About NAVRVFDGAOKVPX-UHFFFAOYSA-M

NAVRVFDGAOKVPX-UHFFFAOYSA-M (PubChem CID 154114146) has the molecular formula C14H15F3N3O3- and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound NameNAVRVFDGAOKVPX-UHFFFAOYSA-M
PubChem CID154114146
Molecular FormulaC14H15F3N3O3-
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Name4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)9-1-3-10(4-2-9)18-12(21)19-11-5-7-20(8-6-11)13(22)23/h1-4,11H,5-8H2,(H,22,23)(H2,18,19,21)/p-1
InChIKeyNAVRVFDGAOKVPX-UHFFFAOYSA-M
XLogP1.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of NAVRVFDGAOKVPX-UHFFFAOYSA-M?
The IUPAC name of NAVRVFDGAOKVPX-UHFFFAOYSA-M (CID 154114146) is 4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for NAVRVFDGAOKVPX-UHFFFAOYSA-M?
The canonical SMILES for NAVRVFDGAOKVPX-UHFFFAOYSA-M is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)[O-])CC1.
What is the InChIKey of NAVRVFDGAOKVPX-UHFFFAOYSA-M?
The InChIKey is NAVRVFDGAOKVPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)9-1-3-10(4-2-9)18-12(21)19-11-5-7-20(8-6-11)13(22)23/h1-4,11H,5-8H2,(H,22,23)(H2,18,19,21)/p-1.
What are the key properties of NAVRVFDGAOKVPX-UHFFFAOYSA-M?
NAVRVFDGAOKVPX-UHFFFAOYSA-M has a molecular weight of 330.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for NAVRVFDGAOKVPX-UHFFFAOYSA-M is sourced from PubChem (CID 154114146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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