1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide

C23H21FN4O2 — CID 167954173

IUPAC1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide
SMILESN#Cc1cc(F)ccc1N1CCC(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1
InChIInChI=1S/C23H21FN4O2/c24-17-3-6-20(16(11-17)13-25)28-9-7-14(8-10-28)22(29)26-18-4-5-19-21(12-18)30-23(27-19)15-1-2-15/h3-6,11-12,14-15H,1-2,7-10H2,(H,26,29)
InChIKeyFLJINESMKKNHMY-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.57
Rot. Bonds4

About 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide

1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide (PubChem CID 167954173) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide
PubChem CID167954173
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide
SMILESN#Cc1cc(F)ccc1N1CCC(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1
InChIInChI=1S/C23H21FN4O2/c24-17-3-6-20(16(11-17)13-25)28-9-7-14(8-10-28)22(29)26-18-4-5-19-21(12-18)30-23(27-19)15-1-2-15/h3-6,11-12,14-15H,1-2,7-10H2,(H,26,29)
InChIKeyFLJINESMKKNHMY-UHFFFAOYSA-N
XLogP4.57
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide (CID 167954173) is 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide is N#Cc1cc(F)ccc1N1CCC(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide?
The InChIKey is FLJINESMKKNHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-17-3-6-20(16(11-17)13-25)28-9-7-14(8-10-28)22(29)26-18-4-5-19-21(12-18)30-23(27-19)15-1-2-15/h3-6,11-12,14-15H,1-2,7-10H2,(H,26,29).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide?
1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 167954173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).