2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide

C26H32F6N4O3 — CID 162599360

IUPAC2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
SMILESCC(C)[C@]1(C(O)N2Cc3cc(C(F)(F)F)cc4ncn(c34)C2)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C26H32F6N4O3/c1-15(2)24(6-3-19(11-24)36(23(38)26(30,31)32)18-4-7-39-8-5-18)22(37)34-12-16-9-17(25(27,28)29)10-20-21(16)35(14-34)13-33-20/h9-10,13,15,18-19,22,37H,3-8,11-12,14H2,1-2H3/t19-,22?,24+/m1/s1
InChIKeyWOWWONQDBJZVJQ-UFGRQMGQSA-N
MW562.56 g/mol
LogP4.91
Rot. Bonds5

About 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide

2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide (PubChem CID 162599360) has the molecular formula C26H32F6N4O3 and a molecular weight of 562.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
PubChem CID162599360
Molecular FormulaC26H32F6N4O3
Molecular Weight562.56 g/mol
Exact Mass562.24
IUPAC Name2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
SMILESCC(C)[C@]1(C(O)N2Cc3cc(C(F)(F)F)cc4ncn(c34)C2)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C26H32F6N4O3/c1-15(2)24(6-3-19(11-24)36(23(38)26(30,31)32)18-4-7-39-8-5-18)22(37)34-12-16-9-17(25(27,28)29)10-20-21(16)35(14-34)13-33-20/h9-10,13,15,18-19,22,37H,3-8,11-12,14H2,1-2H3/t19-,22?,24+/m1/s1
InChIKeyWOWWONQDBJZVJQ-UFGRQMGQSA-N
XLogP4.91
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide (CID 162599360) is 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide is CC(C)[C@]1(C(O)N2Cc3cc(C(F)(F)F)cc4ncn(c34)C2)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
The InChIKey is WOWWONQDBJZVJQ-UFGRQMGQSA-N. The full InChI is InChI=1S/C26H32F6N4O3/c1-15(2)24(6-3-19(11-24)36(23(38)26(30,31)32)18-4-7-39-8-5-18)22(37)34-12-16-9-17(25(27,28)29)10-20-21(16)35(14-34)13-33-20/h9-10,13,15,18-19,22,37H,3-8,11-12,14H2,1-2H3/t19-,22?,24+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide?
2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide has a molecular weight of 562.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 162599360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).