N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide

C30H32F3NO3 — CID 145060810

IUPACN-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1(O)CC1
InChIInChI=1S/C30H32F3NO3/c1-2-3-4-7-19-37-27-12-6-5-9-25(27)21-34(29(36)17-18-29)28(35)23-15-13-22(14-16-23)24-10-8-11-26(20-24)30(31,32)33/h5-6,8-16,20,36H,2-4,7,17-19,21H2,1H3
InChIKeyZCUAAHFDMGWGEJ-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.46
Rot. Bonds11

About N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide

N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 145060810) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID145060810
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC NameN-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1(O)CC1
InChIInChI=1S/C30H32F3NO3/c1-2-3-4-7-19-37-27-12-6-5-9-25(27)21-34(29(36)17-18-29)28(35)23-15-13-22(14-16-23)24-10-8-11-26(20-24)30(31,32)33/h5-6,8-16,20,36H,2-4,7,17-19,21H2,1H3
InChIKeyZCUAAHFDMGWGEJ-UHFFFAOYSA-N
XLogP7.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
CID 145060556
4-(furan-2-yl)-N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
CID 145060429
4-(furan-2-yl)-N-(1-hydroxycyclopropyl)-N-[[2-[5-(2H-tetrazol-5-yl)pentoxy]phenyl]methyl]benzamide
CID 145060443
6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 130304125
N-[dihydroxy(phenyl)methyl]-4-(furan-3-yl)-N-[(2-hexoxyphenyl)methyl]benzamide;N-hydroxyformamide
CID 145060891
N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid
CID 145061253
N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide
CID 145060870
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
CID 70696720
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide (CID 145060810) is N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide is CCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1(O)CC1.
What is the InChIKey of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZCUAAHFDMGWGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-2-3-4-7-19-37-27-12-6-5-9-25(27)21-34(29(36)17-18-29)28(35)23-15-13-22(14-16-23)24-10-8-11-26(20-24)30(31,32)33/h5-6,8-16,20,36H,2-4,7,17-19,21H2,1H3.
What are the key properties of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide?
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145060810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).