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

C30H32F3NO3 — CID 145060556

IUPACN-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)C1(O)CC1
InChIInChI=1S/C30H32F3NO3/c1-2-3-4-9-20-37-27-13-8-5-10-24(27)21-34(29(36)18-19-29)28(35)23-16-14-22(15-17-23)25-11-6-7-12-26(25)30(31,32)33/h5-8,10-17,36H,2-4,9,18-21H2,1H3
InChIKeyXWFMTTMRWHVGOC-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.46
Rot. Bonds11

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

N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 145060556) 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-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID145060556
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC NameN-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)C1(O)CC1
InChIInChI=1S/C30H32F3NO3/c1-2-3-4-9-20-37-27-13-8-5-10-24(27)21-34(29(36)18-19-29)28(35)23-16-14-22(15-17-23)25-11-6-7-12-26(25)30(31,32)33/h5-8,10-17,36H,2-4,9,18-21H2,1H3
InChIKeyXWFMTTMRWHVGOC-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-[3-(trifluoromethyl)phenyl]benzamide
CID 145060810
4-(furan-2-yl)-N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
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
4-(2-nonoxyphenyl)benzamide
CID 67822371
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
CID 145060536
(2-octoxyphenyl)methanol
CID 43128604
1-ethyl-2-heptoxybenzene
CID 22723794

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide (CID 145060556) is N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide is CCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)C1(O)CC1.
What is the InChIKey of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XWFMTTMRWHVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-2-3-4-9-20-37-27-13-8-5-10-24(27)21-34(29(36)18-19-29)28(35)23-16-14-22(15-17-23)25-11-6-7-12-26(25)30(31,32)33/h5-8,10-17,36H,2-4,9,18-21H2,1H3.
What are the key properties of N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide?
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(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-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145060556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).