(1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol

C18H11F9N4O2 — CID 170785905

IUPAC(1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol
SMILESOC1[C@H]2C(C(C(F)(F)F)=NN1c1ccnc(C(F)(F)F)c1)C2(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H11F9N4O2/c19-16(20,21)9-5-7(1-3-28-9)15(33)11-12(15)14(32)31(30-13(11)18(25,26)27)8-2-4-29-10(6-8)17(22,23)24/h1-6,11-12,14,32-33H/t11?,12-,14?,15?/m1/s1
InChIKeyGQNIEDJGYYYGPS-ISELTILSSA-N
MW486.29 g/mol
LogP3.70
Rot. Bonds2

About (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol

(1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol (PubChem CID 170785905) has the molecular formula C18H11F9N4O2 and a molecular weight of 486.29 g/mol. Its IUPAC name is (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol.

Molecular Properties

Compound Name(1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol
PubChem CID170785905
Molecular FormulaC18H11F9N4O2
Molecular Weight486.29 g/mol
Exact Mass486.07
IUPAC Name(1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol
SMILESOC1[C@H]2C(C(C(F)(F)F)=NN1c1ccnc(C(F)(F)F)c1)C2(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H11F9N4O2/c19-16(20,21)9-5-7(1-3-28-9)15(33)11-12(15)14(32)31(30-13(11)18(25,26)27)8-2-4-29-10(6-8)17(22,23)24/h1-6,11-12,14,32-33H/t11?,12-,14?,15?/m1/s1
InChIKeyGQNIEDJGYYYGPS-ISELTILSSA-N
XLogP3.70
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol?
The IUPAC name of (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol (CID 170785905) is (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol.
What is the SMILES notation for (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol?
The canonical SMILES for (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol is OC1[C@H]2C(C(C(F)(F)F)=NN1c1ccnc(C(F)(F)F)c1)C2(O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol?
The InChIKey is GQNIEDJGYYYGPS-ISELTILSSA-N. The full InChI is InChI=1S/C18H11F9N4O2/c19-16(20,21)9-5-7(1-3-28-9)15(33)11-12(15)14(32)31(30-13(11)18(25,26)27)8-2-4-29-10(6-8)17(22,23)24/h1-6,11-12,14,32-33H/t11?,12-,14?,15?/m1/s1.
What are the key properties of (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol?
(1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol has a molecular weight of 486.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(trifluoromethyl)-3,7-bis[2-(trifluoromethyl)-4-pyridinyl]-3,4-diazabicyclo[4.1.0]hept-4-ene-2,7-diol is sourced from PubChem (CID 170785905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).