5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H35F2N3O3 — CID 170209080

IUPAC5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4C[C@H](O)CC[C@@H]4NC4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H35F2N3O3/c1-16-2-7-24(25(34)30-16)32-15-19-13-17(3-5-22(19)26(32)35)12-18-14-21(33)4-6-23(18)31-20-8-10-27(28,29)11-9-20/h3,5,13,18,20-21,23-24,31,33H,1-2,4,6-12,14-15H2,(H,30,34)/t18-,21+,23-,24?/m0/s1
InChIKeyQRCLSSZSEFWEJU-YHRZBKGLSA-N
MW487.59 g/mol
LogP3.67
Rot. Bonds5

About 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170209080) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID170209080
Molecular FormulaC27H35F2N3O3
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4C[C@H](O)CC[C@@H]4NC4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H35F2N3O3/c1-16-2-7-24(25(34)30-16)32-15-19-13-17(3-5-22(19)26(32)35)12-18-14-21(33)4-6-23(18)31-20-8-10-27(28,29)11-9-20/h3,5,13,18,20-21,23-24,31,33H,1-2,4,6-12,14-15H2,(H,30,34)/t18-,21+,23-,24?/m0/s1
InChIKeyQRCLSSZSEFWEJU-YHRZBKGLSA-N
XLogP3.67
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
5-[[(1R,2S)-2-[(3,3-dimethylcyclobutyl)amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208723
5-[[(1R,2S)-2-[[(1S,3S)-3-methylcyclohexyl]amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209003
3-[6-[[(1R,2S)-2-[(2,2-difluorospiro[2.5]octan-6-yl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067999
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(7-oxaspiro[3.5]nonan-2-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208918
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209116
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209223
3-[6-[[(1R,2S)-2-[[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190895
3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170209338
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209024
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170209080) is 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C[C@H]4C[C@H](O)CC[C@@H]4NC4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is QRCLSSZSEFWEJU-YHRZBKGLSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-16-2-7-24(25(34)30-16)32-15-19-13-17(3-5-22(19)26(32)35)12-18-14-21(33)4-6-23(18)31-20-8-10-27(28,29)11-9-20/h3,5,13,18,20-21,23-24,31,33H,1-2,4,6-12,14-15H2,(H,30,34)/t18-,21+,23-,24?/m0/s1.
What are the key properties of 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 487.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170209080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).