(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

C26H25F3N4O3 — CID 176819449

IUPAC(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCC[C@@H]1CN2c3c(c(=O)oc4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N4O3/c1-3-18-12-33-19(13-32(18)20(4-2)15-5-7-16(8-6-15)26(27,28)29)14-35-24-23(33)22-21(36-25(24)34)10-9-17(11-30)31-22/h5-10,18-20H,3-4,12-14H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeySJTCQDKFWNNUGZ-AABGKKOBSA-N
MW498.51 g/mol
LogP4.89
Rot. Bonds4

About (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (PubChem CID 176819449) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
PubChem CID176819449
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCC[C@@H]1CN2c3c(c(=O)oc4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N4O3/c1-3-18-12-33-19(13-32(18)20(4-2)15-5-7-16(8-6-15)26(27,28)29)14-35-24-23(33)22-21(36-25(24)34)10-9-17(11-30)31-22/h5-10,18-20H,3-4,12-14H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeySJTCQDKFWNNUGZ-AABGKKOBSA-N
XLogP4.89
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The IUPAC name of (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (CID 176819449) is (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The canonical SMILES for (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is CC[C@@H]1CN2c3c(c(=O)oc4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The InChIKey is SJTCQDKFWNNUGZ-AABGKKOBSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-3-18-12-33-19(13-32(18)20(4-2)15-5-7-16(8-6-15)26(27,28)29)14-35-24-23(33)22-21(36-25(24)34)10-9-17(11-30)31-22/h5-10,18-20H,3-4,12-14H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile has a molecular weight of 498.51 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 176819449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).