2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

C19H19F3N4O — CID 166458366

IUPAC2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCC(C)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H]1C(F)(F)F
InChIInChI=1S/C19H19F3N4O/c1-10(2)26-8-7-13-16(17(26)19(20,21)22)12-9-14(24-25-18(12)23-13)11-5-3-4-6-15(11)27/h3-6,9-10,17,27H,7-8H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyKSBBDJYQPTVIEX-QGZVFWFLSA-N
MW376.38 g/mol
LogP4.20
Rot. Bonds2

About 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 166458366) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.

Molecular Properties

Compound Name2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID166458366
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCC(C)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H]1C(F)(F)F
InChIInChI=1S/C19H19F3N4O/c1-10(2)26-8-7-13-16(17(26)19(20,21)22)12-9-14(24-25-18(12)23-13)11-5-3-4-6-15(11)27/h3-6,9-10,17,27H,7-8H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyKSBBDJYQPTVIEX-QGZVFWFLSA-N
XLogP4.20
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The IUPAC name of 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 166458366) is 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.
What is the SMILES notation for 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The canonical SMILES for 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is CC(C)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H]1C(F)(F)F.
What is the InChIKey of 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is KSBBDJYQPTVIEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-10(2)26-8-7-13-16(17(26)19(20,21)22)12-9-14(24-25-18(12)23-13)11-5-3-4-6-15(11)27/h3-6,9-10,17,27H,7-8H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol has a molecular weight of 376.38 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-propan-2-yl-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is sourced from PubChem (CID 166458366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).