3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide

C36H37F3N2O4 — CID 146716051

IUPAC3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C(=O)C[C@@H](Cc2ccccc2)[C@H](O)CCCc2cccc(OC(F)(F)F)c2)cc(C(=O)N(C)Cc2ccccn2)c1
InChIInChI=1S/C36H37F3N2O4/c1-25-18-28(22-30(19-25)35(44)41(2)24-31-14-6-7-17-40-31)34(43)23-29(20-26-10-4-3-5-11-26)33(42)16-9-13-27-12-8-15-32(21-27)45-36(37,38)39/h3-8,10-12,14-15,17-19,21-22,29,33,42H,9,13,16,20,23-24H2,1-2H3/t29-,33-/m1/s1
InChIKeyRDLBPBYLYSNVNC-CYTLCNBWSA-N
MW618.70 g/mol
LogP7.38
Rot. Bonds14

About 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide

3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 146716051) has the molecular formula C36H37F3N2O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID146716051
Molecular FormulaC36H37F3N2O4
Molecular Weight618.70 g/mol
Exact Mass618.27
IUPAC Name3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C(=O)C[C@@H](Cc2ccccc2)[C@H](O)CCCc2cccc(OC(F)(F)F)c2)cc(C(=O)N(C)Cc2ccccn2)c1
InChIInChI=1S/C36H37F3N2O4/c1-25-18-28(22-30(19-25)35(44)41(2)24-31-14-6-7-17-40-31)34(43)23-29(20-26-10-4-3-5-11-26)33(42)16-9-13-27-12-8-15-32(21-27)45-36(37,38)39/h3-8,10-12,14-15,17-19,21-22,29,33,42H,9,13,16,20,23-24H2,1-2H3/t29-,33-/m1/s1
InChIKeyRDLBPBYLYSNVNC-CYTLCNBWSA-N
XLogP7.38
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 159684116
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
3-(3,5-dimethylphenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084600
3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 58387516
4-amino-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43564701
4-fluoro-N,3-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 63212311
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
1-[3-(trifluoromethoxy)phenyl]hexan-3-ol
CID 64513226
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
CID 19785085

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide (CID 146716051) is 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C(=O)C[C@@H](Cc2ccccc2)[C@H](O)CCCc2cccc(OC(F)(F)F)c2)cc(C(=O)N(C)Cc2ccccn2)c1.
What is the InChIKey of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is RDLBPBYLYSNVNC-CYTLCNBWSA-N. The full InChI is InChI=1S/C36H37F3N2O4/c1-25-18-28(22-30(19-25)35(44)41(2)24-31-14-6-7-17-40-31)34(43)23-29(20-26-10-4-3-5-11-26)33(42)16-9-13-27-12-8-15-32(21-27)45-36(37,38)39/h3-8,10-12,14-15,17-19,21-22,29,33,42H,9,13,16,20,23-24H2,1-2H3/t29-,33-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide?
3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 618.70 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 146716051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).