N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C30H32F3NO3 — CID 145060609

IUPACN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CC1
InChIInChI=1S/C30H32F3NO3/c1-2-3-4-7-20-37-27-9-6-5-8-26(27)29(36)34(25-18-19-25)28(35)23-12-10-21(11-13-23)22-14-16-24(17-15-22)30(31,32)33/h5-6,8-17,25,29,36H,2-4,7,18-20H2,1H3
InChIKeyKFYSFQLTGXAXOR-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.63
Rot. Bonds11

About N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 145060609) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID145060609
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC NameN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CC1
InChIInChI=1S/C30H32F3NO3/c1-2-3-4-7-20-37-27-9-6-5-8-26(27)29(36)34(25-18-19-25)28(35)23-12-10-21(11-13-23)22-14-16-24(17-15-22)30(31,32)33/h5-6,8-17,25,29,36H,2-4,7,18-20H2,1H3
InChIKeyKFYSFQLTGXAXOR-UHFFFAOYSA-N
XLogP7.63
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 ≤ 57.63
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-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
CID 145060536
6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145061088
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
CID 145060429
6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
CID 130304044
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 145060810
N-cyclopropyl-2-(2-dodecoxyphenyl)-N-methylbutanamide
CID 22375575
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
CID 145060556
N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide
CID 145061262
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 145060609) is N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KFYSFQLTGXAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-2-3-4-7-20-37-27-9-6-5-8-26(27)29(36)34(25-18-19-25)28(35)23-12-10-21(11-13-23)22-14-16-24(17-15-22)30(31,32)33/h5-6,8-17,25,29,36H,2-4,7,18-20H2,1H3.
What are the key properties of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145060609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).