2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

C32H32ClN3O3 — CID 139301061

IUPAC2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
SMILESCc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(Cc4ccc(C#N)cc4)C(C)O)c3)o2)cc1
InChIInChI=1S/C32H32ClN3O3/c1-20-4-10-25(11-5-20)21(2)35-19-27-13-15-31(39-27)26-12-14-29(33)28(17-26)32(38)36-30(22(3)37)16-23-6-8-24(18-34)9-7-23/h4-15,17,21-22,30,35,37H,16,19H2,1-3H3,(H,36,38)
InChIKeyPRMQLEGBKNGELT-UHFFFAOYSA-N
MW542.08 g/mol
LogP6.35
Rot. Bonds10

About 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (PubChem CID 139301061) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
PubChem CID139301061
Molecular FormulaC32H32ClN3O3
Molecular Weight542.08 g/mol
Exact Mass541.21
IUPAC Name2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
SMILESCc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(Cc4ccc(C#N)cc4)C(C)O)c3)o2)cc1
InChIInChI=1S/C32H32ClN3O3/c1-20-4-10-25(11-5-20)21(2)35-19-27-13-15-31(39-27)26-12-14-29(33)28(17-26)32(38)36-30(22(3)37)16-23-6-8-24(18-34)9-7-23/h4-15,17,21-22,30,35,37H,16,19H2,1-3H3,(H,36,38)
InChIKeyPRMQLEGBKNGELT-UHFFFAOYSA-N
XLogP6.35
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (CID 139301061) is 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is Cc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(Cc4ccc(C#N)cc4)C(C)O)c3)o2)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The InChIKey is PRMQLEGBKNGELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c1-20-4-10-25(11-5-20)21(2)35-19-27-13-15-31(39-27)26-12-14-29(33)28(17-26)32(38)36-30(22(3)37)16-23-6-8-24(18-34)9-7-23/h4-15,17,21-22,30,35,37H,16,19H2,1-3H3,(H,36,38).
What are the key properties of 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide has a molecular weight of 542.08 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139301061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).