N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide

C21H15Cl2F3N2O2 — CID 168853669

IUPACN-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(O)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl2F3N2O2/c22-16-6-14(7-17(23)9-16)12-28(11-13-2-1-5-27-10-13)20(30)15-3-4-19(29)18(8-15)21(24,25)26/h1-10,29H,11-12H2
InChIKeyIPEFEWNXCARGLL-UHFFFAOYSA-N
MW455.26 g/mol
LogP5.96
Rot. Bonds5

About N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide

N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 168853669) has the molecular formula C21H15Cl2F3N2O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID168853669
Molecular FormulaC21H15Cl2F3N2O2
Molecular Weight455.26 g/mol
Exact Mass454.05
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(O)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl2F3N2O2/c22-16-6-14(7-17(23)9-16)12-28(11-13-2-1-5-27-10-13)20(30)15-3-4-19(29)18(8-15)21(24,25)26/h1-10,29H,11-12H2
InChIKeyIPEFEWNXCARGLL-UHFFFAOYSA-N
XLogP5.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.26
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,6-Dichlorophenyl)-5-(4-hydroxy-3-methyl-phenyl)-3,4-dihydropyrazol-2-yl]-(4-pyridyl)methanone
CID 135541368
US10323029, Generic formula 52507 IB
CID 130288515
3-chloro-N-cyclopropyl-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 118740684
(3S)-3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 42531133
N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-carboxamide
CID 68738358
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 87825033
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 87826426
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 87826427
N-[[4-(4-fluoro-2-hydroxyphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 137064072
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-4-hydroxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853691
N-[(3,5-dichlorophenyl)methyl]-4-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 168853732
N-[(2,4-dichlorophenyl)methyl]-3-fluoro-4-hydroxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853742

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide (CID 168853669) is N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide is O=C(c1ccc(O)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is IPEFEWNXCARGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O2/c22-16-6-14(7-17(23)9-16)12-28(11-13-2-1-5-27-10-13)20(30)15-3-4-19(29)18(8-15)21(24,25)26/h1-10,29H,11-12H2.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 455.26 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-4-hydroxy-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 168853669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).