(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

C22H25F3N4O3 — CID 134393450

IUPAC(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESC[C@H]1CC(C)(C)N2c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)OC12
InChIInChI=1S/C22H25F3N4O3/c1-13-12-20(2,3)29-17-14(19(30)32-18(13)29)4-5-15(26-17)28-10-6-16(27-28)31-11-9-21(7-8-21)22(23,24)25/h4-6,10,13,18H,7-9,11-12H2,1-3H3/t13-,18?/m0/s1
InChIKeyBHKIXXMUVIDDSH-FVRDMJKUSA-N
MW450.46 g/mol
LogP4.50
Rot. Bonds5

About (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (PubChem CID 134393450) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.

Molecular Properties

Compound Name(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
PubChem CID134393450
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESC[C@H]1CC(C)(C)N2c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)OC12
InChIInChI=1S/C22H25F3N4O3/c1-13-12-20(2,3)29-17-14(19(30)32-18(13)29)4-5-15(26-17)28-10-6-16(27-28)31-11-9-21(7-8-21)22(23,24)25/h4-6,10,13,18H,7-9,11-12H2,1-3H3/t13-,18?/m0/s1
InChIKeyBHKIXXMUVIDDSH-FVRDMJKUSA-N
XLogP4.50
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The IUPAC name of (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (CID 134393450) is (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.
What is the SMILES notation for (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The canonical SMILES for (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is C[C@H]1CC(C)(C)N2c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)OC12.
What is the InChIKey of (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The InChIKey is BHKIXXMUVIDDSH-FVRDMJKUSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-13-12-20(2,3)29-17-14(19(30)32-18(13)29)4-5-15(26-17)28-10-6-16(27-28)31-11-9-21(7-8-21)22(23,24)25/h4-6,10,13,18H,7-9,11-12H2,1-3H3/t13-,18?/m0/s1.
What are the key properties of (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one has a molecular weight of 450.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is sourced from PubChem (CID 134393450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).