4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C23H22F4N2O4S — CID 25007404

IUPAC4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CC1CCC2O1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C23H22F4N2O4S/c24-15-5-1-4-14(23(25,26)27)18(15)21(31)29-22-17(20(30)28-10-12-3-2-8-32-12)13-9-11-6-7-16(33-11)19(13)34-22/h1,4-5,11-12,16H,2-3,6-10H2,(H,28,30)(H,29,31)/t11?,12-,16?/m1/s1
InChIKeyOLXVPLFHGSKGFQ-BWBHSNQOSA-N
MW498.50 g/mol
LogP4.84
Rot. Bonds5

About 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 25007404) has the molecular formula C23H22F4N2O4S and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
PubChem CID25007404
Molecular FormulaC23H22F4N2O4S
Molecular Weight498.50 g/mol
Exact Mass498.12
IUPAC Name4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CC1CCC2O1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C23H22F4N2O4S/c24-15-5-1-4-14(23(25,26)27)18(15)21(31)29-22-17(20(30)28-10-12-3-2-8-32-12)13-9-11-6-7-16(33-11)19(13)34-22/h1,4-5,11-12,16H,2-3,6-10H2,(H,28,30)(H,29,31)/t11?,12-,16?/m1/s1
InChIKeyOLXVPLFHGSKGFQ-BWBHSNQOSA-N
XLogP4.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide with MolForge

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Related Compounds

4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 25007403
1-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109045666
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
N-(cyclopropylmethyl)-2-fluoro-6-(trifluoromethyl)benzamide
CID 117063447
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(oxolan-2-ylmethyl)oxamide
CID 108507658
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (CID 25007404) is 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CC1CCC2O1)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The InChIKey is OLXVPLFHGSKGFQ-BWBHSNQOSA-N. The full InChI is InChI=1S/C23H22F4N2O4S/c24-15-5-1-4-14(23(25,26)27)18(15)21(31)29-22-17(20(30)28-10-12-3-2-8-32-12)13-9-11-6-7-16(33-11)19(13)34-22/h1,4-5,11-12,16H,2-3,6-10H2,(H,28,30)(H,29,31)/t11?,12-,16?/m1/s1.
What are the key properties of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 25007404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).