N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide

C40H46F3N3O3 — CID 71228882

IUPACN-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCC[C@@H](CC)c1cc(OC)c(CN(C(=O)c2ccc(C)cc2-c2ccc(C(F)(F)F)cc2)c2ccc(N3CCNCC3)cc2)c(OC)c1
InChIInChI=1S/C40H46F3N3O3/c1-6-8-28(7-2)30-24-37(48-4)36(38(25-30)49-5)26-46(33-16-14-32(15-17-33)45-21-19-44-20-22-45)39(47)34-18-9-27(3)23-35(34)29-10-12-31(13-11-29)40(41,42)43/h9-18,23-25,28,44H,6-8,19-22,26H2,1-5H3/t28-/m1/s1
InChIKeyBORQMMZBJROFCH-MUUNZHRXSA-N
MW673.82 g/mol
LogP9.25
Rot. Bonds12

About N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide

N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 71228882) has the molecular formula C40H46F3N3O3 and a molecular weight of 673.82 g/mol. Its IUPAC name is N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID71228882
Molecular FormulaC40H46F3N3O3
Molecular Weight673.82 g/mol
Exact Mass673.35
IUPAC NameN-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCC[C@@H](CC)c1cc(OC)c(CN(C(=O)c2ccc(C)cc2-c2ccc(C(F)(F)F)cc2)c2ccc(N3CCNCC3)cc2)c(OC)c1
InChIInChI=1S/C40H46F3N3O3/c1-6-8-28(7-2)30-24-37(48-4)36(38(25-30)49-5)26-46(33-16-14-32(15-17-33)45-21-19-44-20-22-45)39(47)34-18-9-27(3)23-35(34)29-10-12-31(13-11-29)40(41,42)43/h9-18,23-25,28,44H,6-8,19-22,26H2,1-5H3/t28-/m1/s1
InChIKeyBORQMMZBJROFCH-MUUNZHRXSA-N
XLogP9.25
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide (CID 71228882) is N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide is CCC[C@@H](CC)c1cc(OC)c(CN(C(=O)c2ccc(C)cc2-c2ccc(C(F)(F)F)cc2)c2ccc(N3CCNCC3)cc2)c(OC)c1.
What is the InChIKey of N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BORQMMZBJROFCH-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H46F3N3O3/c1-6-8-28(7-2)30-24-37(48-4)36(38(25-30)49-5)26-46(33-16-14-32(15-17-33)45-21-19-44-20-22-45)39(47)34-18-9-27(3)23-35(34)29-10-12-31(13-11-29)40(41,42)43/h9-18,23-25,28,44H,6-8,19-22,26H2,1-5H3/t28-/m1/s1.
What are the key properties of N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 673.82 g/mol, XLogP of 9.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71228882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).