tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate

C28H40IN5O3 — CID 11456334

About tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 11456334) has the molecular formula C28H40IN5O3 and a molecular weight of 621.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 11456334
• Molecular Formula: C28H40IN5O3
• Molecular Weight: 621.56 g/mol
• Exact Mass: 621.22
• IUPAC Name: tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C28H40IN5O3/c1-27(2,3)37-26(36)32-24(17-21-9-11-23(29)12-10-21)25(35)33-15-13-28(14-16-33,18-34-20-30-19-31-34)22-7-5-4-6-8-22/h9-12,19-20,22,24H,4-8,13-18H2,1-3H3,(H,32,36)/t24-/m1/s1
• InChIKey: XANYOOSSGSFDFK-XMMPIXPASA-N
• XLogP: 5.21
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate (CID 11456334) is tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is XANYOOSSGSFDFK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H40IN5O3/c1-27(2,3)37-26(36)32-24(17-21-9-11-23(29)12-10-21)25(35)33-15-13-28(14-16-33,18-34-20-30-19-31-34)22-7-5-4-6-8-22/h9-12,19-20,22,24H,4-8,13-18H2,1-3H3,(H,32,36)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 621.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11456334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).