3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C25H39F3N6O4 — CID 10230741

About 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10230741) has the molecular formula C25H39F3N6O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10230741
• Molecular Formula: C25H39F3N6O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.30
• IUPAC Name: 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)/N=C(\NC(=O)OCCC(F)(F)F)N2CCOCC2)CC1
• InChI: InChI=1S/C25H39F3N6O4/c1-33-10-7-24(18-29,8-11-33)32-21(35)20(17-19-5-3-2-4-6-19)30-22(34-12-15-37-16-13-34)31-23(36)38-14-9-25(26,27)28/h19-20H,2-17H2,1H3,(H,32,35)(H,30,31,36)/t20-/m0/s1
• InChIKey: HRIAHQGTSYVRNE-FQEVSTJZSA-N
• XLogP: 2.80
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10230741) is 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)/N=C(\NC(=O)OCCC(F)(F)F)N2CCOCC2)CC1.

What is the InChIKey of 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is HRIAHQGTSYVRNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H39F3N6O4/c1-33-10-7-24(18-29,8-11-33)32-21(35)20(17-19-5-3-2-4-6-19)30-22(34-12-15-37-16-13-34)31-23(36)38-14-9-25(26,27)28/h19-20H,2-17H2,1H3,(H,32,35)(H,30,31,36)/t20-/m0/s1.

What are the key properties of 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 544.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10230741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).