2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

C38H42F3N3O2 — CID 11239049

IUPAC2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1ccccc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(-c3ccncc3)cc2C)CC1
InChIInChI=1S/C38H42F3N3O2/c1-25-7-5-6-8-34(25)46-36(30-9-11-33(12-10-30)38(39,40)41)31-16-21-44(22-17-31)28(4)13-20-43-37(45)35-26(2)23-32(24-27(35)3)29-14-18-42-19-15-29/h5-12,14-15,18-19,23-24,28,31,36H,13,16-17,20-22H2,1-4H3,(H,43,45)
InChIKeyDTCAQBYDGCCIGC-UHFFFAOYSA-N
MW629.77 g/mol
LogP8.73
Rot. Bonds10

About 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 11239049) has the molecular formula C38H42F3N3O2 and a molecular weight of 629.77 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
PubChem CID11239049
Molecular FormulaC38H42F3N3O2
Molecular Weight629.77 g/mol
Exact Mass629.32
IUPAC Name2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1ccccc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(-c3ccncc3)cc2C)CC1
InChIInChI=1S/C38H42F3N3O2/c1-25-7-5-6-8-34(25)46-36(30-9-11-33(12-10-30)38(39,40)41)31-16-21-44(22-17-31)28(4)13-20-43-37(45)35-26(2)23-32(24-27(35)3)29-14-18-42-19-15-29/h5-12,14-15,18-19,23-24,28,31,36H,13,16-17,20-22H2,1-4H3,(H,43,45)
InChIKeyDTCAQBYDGCCIGC-UHFFFAOYSA-N
XLogP8.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
US9914740, VIII-23
CID 121363616
US9914740, VIII-6
CID 121363758

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (CID 11239049) is 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is Cc1ccccc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(-c3ccncc3)cc2C)CC1.
What is the InChIKey of 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The InChIKey is DTCAQBYDGCCIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N3O2/c1-25-7-5-6-8-34(25)46-36(30-9-11-33(12-10-30)38(39,40)41)31-16-21-44(22-17-31)28(4)13-20-43-37(45)35-26(2)23-32(24-27(35)3)29-14-18-42-19-15-29/h5-12,14-15,18-19,23-24,28,31,36H,13,16-17,20-22H2,1-4H3,(H,43,45).
What are the key properties of 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide has a molecular weight of 629.77 g/mol, XLogP of 8.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 11239049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).