4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide

C24H30FN5O3 — CID 176933848

IUPAC4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1cc([C@H]2CCCN(C(=O)CCn3ccnn3)C2)c(F)c2cc(C(=O)N(C)C)oc12
InChIInChI=1S/C24H30FN5O3/c1-15(2)17-12-18(22(25)19-13-20(33-23(17)19)24(32)28(3)4)16-6-5-9-29(14-16)21(31)7-10-30-11-8-26-27-30/h8,11-13,15-16H,5-7,9-10,14H2,1-4H3/t16-/m0/s1
InChIKeyJZODALXQDBNIDY-INIZCTEOSA-N
MW455.53 g/mol
LogP3.78
Rot. Bonds6

About 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide

4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 176933848) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
PubChem CID176933848
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1cc([C@H]2CCCN(C(=O)CCn3ccnn3)C2)c(F)c2cc(C(=O)N(C)C)oc12
InChIInChI=1S/C24H30FN5O3/c1-15(2)17-12-18(22(25)19-13-20(33-23(17)19)24(32)28(3)4)16-6-5-9-29(14-16)21(31)7-10-30-11-8-26-27-30/h8,11-13,15-16H,5-7,9-10,14H2,1-4H3/t16-/m0/s1
InChIKeyJZODALXQDBNIDY-INIZCTEOSA-N
XLogP3.78
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide (CID 176933848) is 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide is CC(C)c1cc([C@H]2CCCN(C(=O)CCn3ccnn3)C2)c(F)c2cc(C(=O)N(C)C)oc12.
What is the InChIKey of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is JZODALXQDBNIDY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-15(2)17-12-18(22(25)19-13-20(33-23(17)19)24(32)28(3)4)16-6-5-9-29(14-16)21(31)7-10-30-11-8-26-27-30/h8,11-13,15-16H,5-7,9-10,14H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176933848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).