1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea

C38H48Cl2N6O3 — CID 67207940

About 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea

1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea (PubChem CID 67207940) has the molecular formula C38H48Cl2N6O3 and a molecular weight of 707.75 g/mol. Its IUPAC name is 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea
• PubChem CID: 67207940
• Molecular Formula: C38H48Cl2N6O3
• Molecular Weight: 707.75 g/mol
• Exact Mass: 706.32
• IUPAC Name: 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea
• SMILES: CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCC(NC(=O)NC(C)C)CC2)cncc1C(C)(C)C
• InChI: InChI=1S/C38H48Cl2N6O3/c1-9-49-32-30(22-41-23-31(32)36(4,5)6)33-44-37(7,25-10-14-27(39)15-11-25)38(8,26-12-16-28(40)17-13-26)46(33)35(48)45-20-18-29(19-21-45)43-34(47)42-24(2)3/h10-17,22-24,29H,9,18-21H2,1-8H3,(H2,42,43,47)/t37-,38+/m0/s1
• InChIKey: SWCUOODJFHRSCL-QPPIDDCLSA-N
• XLogP: 8.27
• TPSA: 99.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.75
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea (CID 67207940) is 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea is CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCC(NC(=O)NC(C)C)CC2)cncc1C(C)(C)C.

What is the InChIKey of 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

The InChIKey is SWCUOODJFHRSCL-QPPIDDCLSA-N. The full InChI is InChI=1S/C38H48Cl2N6O3/c1-9-49-32-30(22-41-23-31(32)36(4,5)6)33-44-37(7,25-10-14-27(39)15-11-25)38(8,26-12-16-28(40)17-13-26)46(33)35(48)45-20-18-29(19-21-45)43-34(47)42-24(2)3/h10-17,22-24,29H,9,18-21H2,1-8H3,(H2,42,43,47)/t37-,38+/m0/s1.

What are the key properties of 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea has a molecular weight of 707.75 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4S,5R)-2-(5-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 67207940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).