(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane

C22H27F3N4 — CID 141323120

IUPAC(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane
SMILESCC1(C)[C@@H]2CC[C@]1(C)C1NNC(c3cnn(-c4ccccc4)c3C(F)(F)F)CC12
InChIInChI=1S/C22H27F3N4/c1-20(2)16-9-10-21(20,3)18-14(16)11-17(27-28-18)15-12-26-29(19(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,12,14,16-18,27-28H,9-11H2,1-3H3/t14?,16-,17?,18?,21-/m1/s1
InChIKeyJNSMBAAKUXQDLH-BKZGCPOMSA-N
MW404.48 g/mol
LogP4.87
Rot. Bonds2

About (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane

(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane (PubChem CID 141323120) has the molecular formula C22H27F3N4 and a molecular weight of 404.48 g/mol. Its IUPAC name is (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane
PubChem CID141323120
Molecular FormulaC22H27F3N4
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC Name(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane
SMILESCC1(C)[C@@H]2CC[C@]1(C)C1NNC(c3cnn(-c4ccccc4)c3C(F)(F)F)CC12
InChIInChI=1S/C22H27F3N4/c1-20(2)16-9-10-21(20,3)18-14(16)11-17(27-28-18)15-12-26-29(19(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,12,14,16-18,27-28H,9-11H2,1-3H3/t14?,16-,17?,18?,21-/m1/s1
InChIKeyJNSMBAAKUXQDLH-BKZGCPOMSA-N
XLogP4.87
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane?
The IUPAC name of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane (CID 141323120) is (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane?
The canonical SMILES for (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane is CC1(C)[C@@H]2CC[C@]1(C)C1NNC(c3cnn(-c4ccccc4)c3C(F)(F)F)CC12.
What is the InChIKey of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane?
The InChIKey is JNSMBAAKUXQDLH-BKZGCPOMSA-N. The full InChI is InChI=1S/C22H27F3N4/c1-20(2)16-9-10-21(20,3)18-14(16)11-17(27-28-18)15-12-26-29(19(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,12,14,16-18,27-28H,9-11H2,1-3H3/t14?,16-,17?,18?,21-/m1/s1.
What are the key properties of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane?
(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane has a molecular weight of 404.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 141323120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).