methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate

C24H34F2N2O3S — CID 135294438

IUPACmethyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](CCN2C3CCC2CC(C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C24H34F2N2O3S/c1-15-13-17-3-4-18(14-15)28(17)12-9-19(20-5-6-21(32-20)23(30)31-2)27-22(29)16-7-10-24(25,26)11-8-16/h5-6,15-19H,3-4,7-14H2,1-2H3,(H,27,29)/t15?,17?,18?,19-/m0/s1
InChIKeyRVMMIGSUWWEBKR-LWRKGQLUSA-N
MW468.61 g/mol
LogP5.17
Rot. Bonds7

About methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate

methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate (PubChem CID 135294438) has the molecular formula C24H34F2N2O3S and a molecular weight of 468.61 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate
PubChem CID135294438
Molecular FormulaC24H34F2N2O3S
Molecular Weight468.61 g/mol
Exact Mass468.23
IUPAC Namemethyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](CCN2C3CCC2CC(C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C24H34F2N2O3S/c1-15-13-17-3-4-18(14-15)28(17)12-9-19(20-5-6-21(32-20)23(30)31-2)27-22(29)16-7-10-24(25,26)11-8-16/h5-6,15-19H,3-4,7-14H2,1-2H3,(H,27,29)/t15?,17?,18?,19-/m0/s1
InChIKeyRVMMIGSUWWEBKR-LWRKGQLUSA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate (CID 135294438) is methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate is COC(=O)c1ccc([C@H](CCN2C3CCC2CC(C)C3)NC(=O)C2CCC(F)(F)CC2)s1.
What is the InChIKey of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate?
The InChIKey is RVMMIGSUWWEBKR-LWRKGQLUSA-N. The full InChI is InChI=1S/C24H34F2N2O3S/c1-15-13-17-3-4-18(14-15)28(17)12-9-19(20-5-6-21(32-20)23(30)31-2)27-22(29)16-7-10-24(25,26)11-8-16/h5-6,15-19H,3-4,7-14H2,1-2H3,(H,27,29)/t15?,17?,18?,19-/m0/s1.
What are the key properties of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate?
methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate has a molecular weight of 468.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]thiophene-2-carboxylate is sourced from PubChem (CID 135294438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).