2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide

C42H42FN5O2 — CID 44535543

IUPAC2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide
SMILESO=C(NCCCN(Cc1ccc(F)cc1)c1ccccn1)C(c1cc2ccccc2o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C42H42FN5O2/c43-36-21-19-32(20-22-36)31-48(39-18-9-10-23-44-39)25-11-24-45-42(49)41(38-30-35-16-7-8-17-37(35)50-38)47-28-26-46(27-29-47)40(33-12-3-1-4-13-33)34-14-5-2-6-15-34/h1-10,12-23,30,40-41H,11,24-29,31H2,(H,45,49)
InChIKeyVUVGCMQHDHNXBM-UHFFFAOYSA-N
MW667.83 g/mol
LogP7.63
Rot. Bonds13

About 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide

2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide (PubChem CID 44535543) has the molecular formula C42H42FN5O2 and a molecular weight of 667.83 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide
PubChem CID44535543
Molecular FormulaC42H42FN5O2
Molecular Weight667.83 g/mol
Exact Mass667.33
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide
SMILESO=C(NCCCN(Cc1ccc(F)cc1)c1ccccn1)C(c1cc2ccccc2o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C42H42FN5O2/c43-36-21-19-32(20-22-36)31-48(39-18-9-10-23-44-39)25-11-24-45-42(49)41(38-30-35-16-7-8-17-37(35)50-38)47-28-26-46(27-29-47)40(33-12-3-1-4-13-33)34-14-5-2-6-15-34/h1-10,12-23,30,40-41H,11,24-29,31H2,(H,45,49)
InChIKeyVUVGCMQHDHNXBM-UHFFFAOYSA-N
XLogP7.63
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide (CID 44535543) is 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide is O=C(NCCCN(Cc1ccc(F)cc1)c1ccccn1)C(c1cc2ccccc2o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide?
The InChIKey is VUVGCMQHDHNXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN5O2/c43-36-21-19-32(20-22-36)31-48(39-18-9-10-23-44-39)25-11-24-45-42(49)41(38-30-35-16-7-8-17-37(35)50-38)47-28-26-46(27-29-47)40(33-12-3-1-4-13-33)34-14-5-2-6-15-34/h1-10,12-23,30,40-41H,11,24-29,31H2,(H,45,49).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide?
2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide has a molecular weight of 667.83 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide is sourced from PubChem (CID 44535543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).