[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate

C18H26Cl3N3O2 — CID 51682285

About [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate (PubChem CID 51682285) has the molecular formula C18H26Cl3N3O2 and a molecular weight of 422.78 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate
• PubChem CID: 51682285
• Molecular Formula: C18H26Cl3N3O2
• Molecular Weight: 422.78 g/mol
• Exact Mass: 421.11
• IUPAC Name: [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate
• SMILES: CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)N[C@H](Nc1ccccn1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H26Cl3N3O2/c1-11(2)13-8-7-12(3)10-14(13)26-17(25)24-16(18(19,20)21)23-15-6-4-5-9-22-15/h4-6,9,11-14,16H,7-8,10H2,1-3H3,(H,22,23)(H,24,25)/t12-,13-,14+,16-/m0/s1
• InChIKey: PQOGPQCDZDICOM-AYDFFVQHSA-N
• XLogP: 5.38
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate (CID 51682285) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate.

What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate is CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)N[C@H](Nc1ccccn1)C(Cl)(Cl)Cl.

What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

The InChIKey is PQOGPQCDZDICOM-AYDFFVQHSA-N. The full InChI is InChI=1S/C18H26Cl3N3O2/c1-11(2)13-8-7-12(3)10-14(13)26-17(25)24-16(18(19,20)21)23-15-6-4-5-9-22-15/h4-6,9,11-14,16H,7-8,10H2,1-3H3,(H,22,23)(H,24,25)/t12-,13-,14+,16-/m0/s1.

What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate has a molecular weight of 422.78 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 51682285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).