N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide

C34H48F3NO3S — CID 140910257

IUPACN-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](NC(=O)c4ccc(SC(F)(F)F)cc4)C3)CCC[C@]12C
InChIInChI=1S/C34H48F3NO3S/c1-22(7-5-17-32(2,3)41)29-15-16-30-24(8-6-18-33(29,30)4)10-9-23-19-26(21-27(39)20-23)38-31(40)25-11-13-28(14-12-25)42-34(35,36)37/h9-14,22,26-27,29-30,39,41H,5-8,15-21H2,1-4H3,(H,38,40)/b23-9+,24-10+/t22-,26+,27-,29-,30+,33-/m1/s1
InChIKeyPRACMQBXQKBEPB-KOXJJNAZSA-N
MW607.82 g/mol
LogP8.59
Rot. Bonds9

About N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide

N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 140910257) has the molecular formula C34H48F3NO3S and a molecular weight of 607.82 g/mol. Its IUPAC name is N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID140910257
Molecular FormulaC34H48F3NO3S
Molecular Weight607.82 g/mol
Exact Mass607.33
IUPAC NameN-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](NC(=O)c4ccc(SC(F)(F)F)cc4)C3)CCC[C@]12C
InChIInChI=1S/C34H48F3NO3S/c1-22(7-5-17-32(2,3)41)29-15-16-30-24(8-6-18-33(29,30)4)10-9-23-19-26(21-27(39)20-23)38-31(40)25-11-13-28(14-12-25)42-34(35,36)37/h9-14,22,26-27,29-30,39,41H,5-8,15-21H2,1-4H3,(H,38,40)/b23-9+,24-10+/t22-,26+,27-,29-,30+,33-/m1/s1
InChIKeyPRACMQBXQKBEPB-KOXJJNAZSA-N
XLogP8.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide with MolForge

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Related Compounds

N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide
CID 162070064
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione
CID 140910232
trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(4-hydroxybutoxy)cyclohexan-1-ol
CID 73294107
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 10344326
5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 162884538
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-prop-2-enylcyclohexane-1,3-diol
CID 10049140
N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 163890186
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 123575693

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide (CID 140910257) is N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](NC(=O)c4ccc(SC(F)(F)F)cc4)C3)CCC[C@]12C.
What is the InChIKey of N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is PRACMQBXQKBEPB-KOXJJNAZSA-N. The full InChI is InChI=1S/C34H48F3NO3S/c1-22(7-5-17-32(2,3)41)29-15-16-30-24(8-6-18-33(29,30)4)10-9-23-19-26(21-27(39)20-23)38-31(40)25-11-13-28(14-12-25)42-34(35,36)37/h9-14,22,26-27,29-30,39,41H,5-8,15-21H2,1-4H3,(H,38,40)/b23-9+,24-10+/t22-,26+,27-,29-,30+,33-/m1/s1.
What are the key properties of N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide?
N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 607.82 g/mol, XLogP of 8.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 140910257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).