tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate

C28H43F2N3O4 — CID 66905504

IUPACtert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCOC1Cc2ccc(C(N)=O)cc2C(C)(C)C1NCCN(CC1CCC(F)(F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H43F2N3O4/c1-26(2,3)37-25(35)33(17-18-9-11-28(29,30)12-10-18)14-13-32-23-22(36-6)16-19-7-8-20(24(31)34)15-21(19)27(23,4)5/h7-8,15,18,22-23,32H,9-14,16-17H2,1-6H3,(H2,31,34)
InChIKeyYDSQPDLMQMGNNT-UHFFFAOYSA-N
MW523.67 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 66905504) has the molecular formula C28H43F2N3O4 and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID66905504
Molecular FormulaC28H43F2N3O4
Molecular Weight523.67 g/mol
Exact Mass523.32
IUPAC Nametert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCOC1Cc2ccc(C(N)=O)cc2C(C)(C)C1NCCN(CC1CCC(F)(F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H43F2N3O4/c1-26(2,3)37-25(35)33(17-18-9-11-28(29,30)12-10-18)14-13-32-23-22(36-6)16-19-7-8-20(24(31)34)15-21(19)27(23,4)5/h7-8,15,18,22-23,32H,9-14,16-17H2,1-6H3,(H2,31,34)
InChIKeyYDSQPDLMQMGNNT-UHFFFAOYSA-N
XLogP4.66
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate (CID 66905504) is tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate is COC1Cc2ccc(C(N)=O)cc2C(C)(C)C1NCCN(CC1CCC(F)(F)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is YDSQPDLMQMGNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F2N3O4/c1-26(2,3)37-25(35)33(17-18-9-11-28(29,30)12-10-18)14-13-32-23-22(36-6)16-19-7-8-20(24(31)34)15-21(19)27(23,4)5/h7-8,15,18,22-23,32H,9-14,16-17H2,1-6H3,(H2,31,34).
What are the key properties of tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 523.67 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]ethyl]-N-[(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 66905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).