2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H34F3N5OS — CID 178118750

IUPAC2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncs3)C3CCC3)c1)C2=O)N1CC[C@]2(CCNC2)C1
InChIInChI=1S/C31H34F3N5OS/c1-19(38-11-9-30(17-38)8-10-35-16-30)22-13-24-25(26(14-22)31(32,33)34)15-39(29(24)40)23-7-3-6-21(12-23)27(20-4-2-5-20)28-37-36-18-41-28/h3,6-7,12-14,18-20,27,35H,2,4-5,8-11,15-17H2,1H3/t19-,27-,30+/m1/s1
InChIKeyDGHXUAYFDHAXOO-UFHSONLASA-N
MW581.71 g/mol
LogP6.40
Rot. Bonds6

About 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118750) has the molecular formula C31H34F3N5OS and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118750
Molecular FormulaC31H34F3N5OS
Molecular Weight581.71 g/mol
Exact Mass581.24
IUPAC Name2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncs3)C3CCC3)c1)C2=O)N1CC[C@]2(CCNC2)C1
InChIInChI=1S/C31H34F3N5OS/c1-19(38-11-9-30(17-38)8-10-35-16-30)22-13-24-25(26(14-22)31(32,33)34)15-39(29(24)40)23-7-3-6-21(12-23)27(20-4-2-5-20)28-37-36-18-41-28/h3,6-7,12-14,18-20,27,35H,2,4-5,8-11,15-17H2,1H3/t19-,27-,30+/m1/s1
InChIKeyDGHXUAYFDHAXOO-UFHSONLASA-N
XLogP6.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118750) is 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncs3)C3CCC3)c1)C2=O)N1CC[C@]2(CCNC2)C1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DGHXUAYFDHAXOO-UFHSONLASA-N. The full InChI is InChI=1S/C31H34F3N5OS/c1-19(38-11-9-30(17-38)8-10-35-16-30)22-13-24-25(26(14-22)31(32,33)34)15-39(29(24)40)23-7-3-6-21(12-23)27(20-4-2-5-20)28-37-36-18-41-28/h3,6-7,12-14,18-20,27,35H,2,4-5,8-11,15-17H2,1H3/t19-,27-,30+/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 581.71 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).