N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C36H53F2N7O4 — CID 174340102

About N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 174340102) has the molecular formula C36H53F2N7O4 and a molecular weight of 685.86 g/mol. Its IUPAC name is N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 174340102
• Molecular Formula: C36H53F2N7O4
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.41
• IUPAC Name: N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CCNC(=O)COCC(=O)NCCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C36H53F2N7O4/c1-4-39-32(46)22-49-23-33(47)40-18-14-31-42-43-34(24(2)3)45(31)29-20-27-10-11-28(21-29)44(27)19-15-30(25-8-6-5-7-9-25)41-35(48)26-12-16-36(37,38)17-13-26/h5-9,24,26-30H,4,10-23H2,1-3H3,(H,39,46)(H,40,47)(H,41,48)/t27?,28?,29?,30-/m0/s1
• InChIKey: VCGOCQUXAOGMIV-IYCLCUOYSA-N
• XLogP: 4.45
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 174340102) is N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CCNC(=O)COCC(=O)NCCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is VCGOCQUXAOGMIV-IYCLCUOYSA-N. The full InChI is InChI=1S/C36H53F2N7O4/c1-4-39-32(46)22-49-23-33(47)40-18-14-31-42-43-34(24(2)3)45(31)29-20-27-10-11-28(21-29)44(27)19-15-30(25-8-6-5-7-9-25)41-35(48)26-12-16-36(37,38)17-13-26/h5-9,24,26-30H,4,10-23H2,1-3H3,(H,39,46)(H,40,47)(H,41,48)/t27?,28?,29?,30-/m0/s1.

What are the key properties of N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 685.86 g/mol, XLogP of 4.45, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-[3-[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 174340102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).