(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C31H39F3N6O5S — CID 139400191

IUPAC(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)nc2N2C[C@@H]1CC2(C)C
InChIInChI=1S/C31H39F3N6O5S/c1-19-9-14-35-23-5-4-6-25(36-23)46(43,44)38-27(41)21-7-8-24(37-26(21)40-18-20(19)17-29(40,2)3)39-15-10-22(28(39)42)45-16-13-30(11-12-30)31(32,33)34/h4-8,19-20,22H,9-18H2,1-3H3,(H,35,36)(H,38,41)/t19-,20-,22?/m0/s1
InChIKeyOFCFVXFIXJUTCT-ZDOMSUIMSA-N
MW664.75 g/mol
LogP4.51
Rot. Bonds5

About (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400191) has the molecular formula C31H39F3N6O5S and a molecular weight of 664.75 g/mol. Its IUPAC name is (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400191
Molecular FormulaC31H39F3N6O5S
Molecular Weight664.75 g/mol
Exact Mass664.27
IUPAC Name(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)nc2N2C[C@@H]1CC2(C)C
InChIInChI=1S/C31H39F3N6O5S/c1-19-9-14-35-23-5-4-6-25(36-23)46(43,44)38-27(41)21-7-8-24(37-26(21)40-18-20(19)17-29(40,2)3)39-15-10-22(28(39)42)45-16-13-30(11-12-30)31(32,33)34/h4-8,19-20,22H,9-18H2,1-3H3,(H,35,36)(H,38,41)/t19-,20-,22?/m0/s1
InChIKeyOFCFVXFIXJUTCT-ZDOMSUIMSA-N
XLogP4.51
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.75
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400191) is (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is C[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)nc2N2C[C@@H]1CC2(C)C.
What is the InChIKey of (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is OFCFVXFIXJUTCT-ZDOMSUIMSA-N. The full InChI is InChI=1S/C31H39F3N6O5S/c1-19-9-14-35-23-5-4-6-25(36-23)46(43,44)38-27(41)21-7-8-24(37-26(21)40-18-20(19)17-29(40,2)3)39-15-10-22(28(39)42)45-16-13-30(11-12-30)31(32,33)34/h4-8,19-20,22H,9-18H2,1-3H3,(H,35,36)(H,38,41)/t19-,20-,22?/m0/s1.
What are the key properties of (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 664.75 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).