6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C24H27F5N4O — CID 165379347

IUPAC6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(N2CC3C(CC(C4CC4)CC3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H27F5N4O/c1-23(26,20(25)21-31-30-12-32(21)2)15-4-3-5-16(10-15)33-11-18-17(22(33)34)8-14(13-6-7-13)9-19(18)24(27,28)29/h3-5,10,12-14,17-20H,6-9,11H2,1-2H3/t14?,17?,18?,19?,20-,23+/m1/s1
InChIKeyOFHYDDUOIBHLIQ-DMZQMRAKSA-N
MW482.50 g/mol
LogP5.29
Rot. Bonds5

About 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 165379347) has the molecular formula C24H27F5N4O and a molecular weight of 482.50 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID165379347
Molecular FormulaC24H27F5N4O
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Name6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(N2CC3C(CC(C4CC4)CC3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H27F5N4O/c1-23(26,20(25)21-31-30-12-32(21)2)15-4-3-5-16(10-15)33-11-18-17(22(33)34)8-14(13-6-7-13)9-19(18)24(27,28)29/h3-5,10,12-14,17-20H,6-9,11H2,1-2H3/t14?,17?,18?,19?,20-,23+/m1/s1
InChIKeyOFHYDDUOIBHLIQ-DMZQMRAKSA-N
XLogP5.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one with MolForge

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Related Compounds

Cbl-b-IN-3
CID 155449671
3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324532
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869060
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
3-[3-[5-[[[(1R)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324511
3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324541
3-[3-[5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324543
3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324544
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349719
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349808
4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 139349910
6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349992

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 165379347) is 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is Cn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(N2CC3C(CC(C4CC4)CC3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is OFHYDDUOIBHLIQ-DMZQMRAKSA-N. The full InChI is InChI=1S/C24H27F5N4O/c1-23(26,20(25)21-31-30-12-32(21)2)15-4-3-5-16(10-15)33-11-18-17(22(33)34)8-14(13-6-7-13)9-19(18)24(27,28)29/h3-5,10,12-14,17-20H,6-9,11H2,1-2H3/t14?,17?,18?,19?,20-,23+/m1/s1.
What are the key properties of 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 482.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-[(1R,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 165379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).