tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate

C34H50F2N6O3 — CID 90666579

IUPACtert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H50F2N6O3/c1-21(2)30-40-39-22(3)42(30)28-19-26-11-12-27(20-28)41(26)18-15-29(38-31(43)24-13-16-34(35,36)17-14-24)23-7-9-25(10-8-23)37-32(44)45-33(4,5)6/h7-10,21,24,26-29H,11-20H2,1-6H3,(H,37,44)(H,38,43)/t26?,27?,28?,29-/m0/s1
InChIKeyVTLGZAPEXMQVJB-VMYWCARFSA-N
MW628.81 g/mol
LogP7.30
Rot. Bonds9

About tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate

tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate (PubChem CID 90666579) has the molecular formula C34H50F2N6O3 and a molecular weight of 628.81 g/mol. Its IUPAC name is tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate
PubChem CID90666579
Molecular FormulaC34H50F2N6O3
Molecular Weight628.81 g/mol
Exact Mass628.39
IUPAC Nametert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H50F2N6O3/c1-21(2)30-40-39-22(3)42(30)28-19-26-11-12-27(20-28)41(26)18-15-29(38-31(43)24-13-16-34(35,36)17-14-24)23-7-9-25(10-8-23)37-32(44)45-33(4,5)6/h7-10,21,24,26-29H,11-20H2,1-6H3,(H,37,44)(H,38,43)/t26?,27?,28?,29-/m0/s1
InChIKeyVTLGZAPEXMQVJB-VMYWCARFSA-N
XLogP7.30
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate (CID 90666579) is tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate?
The InChIKey is VTLGZAPEXMQVJB-VMYWCARFSA-N. The full InChI is InChI=1S/C34H50F2N6O3/c1-21(2)30-40-39-22(3)42(30)28-19-26-11-12-27(20-28)41(26)18-15-29(38-31(43)24-13-16-34(35,36)17-14-24)23-7-9-25(10-8-23)37-32(44)45-33(4,5)6/h7-10,21,24,26-29H,11-20H2,1-6H3,(H,37,44)(H,38,43)/t26?,27?,28?,29-/m0/s1.
What are the key properties of tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate?
tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate has a molecular weight of 628.81 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate is sourced from PubChem (CID 90666579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).