2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol

C24H28ClF3N2O5 — CID 144994063

IUPAC2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol
SMILESCC(C)(O)O.O=C(NCC1COC(CNC(=O)c2ccccc2Cl)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O3.C3H8O2/c22-18-4-2-1-3-17(18)20(29)27-11-16-9-13(12-30-16)10-26-19(28)14-5-7-15(8-6-14)21(23,24)25;1-3(2,4)5/h1-8,13,16H,9-12H2,(H,26,28)(H,27,29);4-5H,1-2H3
InChIKeySATRBGQQSULHHI-UHFFFAOYSA-N
MW516.94 g/mol
LogP3.63
Rot. Bonds6

About 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol

2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol (PubChem CID 144994063) has the molecular formula C24H28ClF3N2O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol.

Molecular Properties

Compound Name2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol
PubChem CID144994063
Molecular FormulaC24H28ClF3N2O5
Molecular Weight516.94 g/mol
Exact Mass516.16
IUPAC Name2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol
SMILESCC(C)(O)O.O=C(NCC1COC(CNC(=O)c2ccccc2Cl)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O3.C3H8O2/c22-18-4-2-1-3-17(18)20(29)27-11-16-9-13(12-30-16)10-26-19(28)14-5-7-15(8-6-14)21(23,24)25;1-3(2,4)5/h1-8,13,16H,9-12H2,(H,26,28)(H,27,29);4-5H,1-2H3
InChIKeySATRBGQQSULHHI-UHFFFAOYSA-N
XLogP3.63
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-4-methylbenzamide
CID 144993930
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol
CID 144993937
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-3-(dimethylamino)benzamide
CID 144994040
2-chloro-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 35932014
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 43013842
N-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)benzamide
CID 106124320
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40918040
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide
CID 143467098
2-chloro-N-[(3-chlorocyclopentyl)methyl]benzamide
CID 106126358
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
2-chloro-N-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 55659179

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol?
The IUPAC name of 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol (CID 144994063) is 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol.
What is the SMILES notation for 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol?
The canonical SMILES for 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol is CC(C)(O)O.O=C(NCC1COC(CNC(=O)c2ccccc2Cl)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol?
The InChIKey is SATRBGQQSULHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3.C3H8O2/c22-18-4-2-1-3-17(18)20(29)27-11-16-9-13(12-30-16)10-26-19(28)14-5-7-15(8-6-14)21(23,24)25;1-3(2,4)5/h1-8,13,16H,9-12H2,(H,26,28)(H,27,29);4-5H,1-2H3.
What are the key properties of 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol?
2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol has a molecular weight of 516.94 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol is sourced from PubChem (CID 144994063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).