trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide

C25H26ClN3O — CID 142111455

About trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide (PubChem CID 142111455) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 142111455
• Molecular Formula: C25H26ClN3O
• Molecular Weight: 419.96 g/mol
• Exact Mass: 419.18
• IUPAC Name: trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1Cl)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H26ClN3O/c1-28-13-12-27-24(28)16-29(19-11-10-17-6-2-3-7-18(17)14-19)25(30)22-15-21(22)20-8-4-5-9-23(20)26/h4-5,8-14,21-22H,2-3,6-7,15-16H2,1H3/t21-,22+/m1/s1
• InChIKey: JDRTVINBNKPEKZ-YADHBBJMSA-N
• XLogP: 5.29
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide (CID 142111455) is trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1Cl)c1ccc2c(c1)CCCC2.

What is the InChIKey of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

The InChIKey is JDRTVINBNKPEKZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-28-13-12-27-24(28)16-29(19-11-10-17-6-2-3-7-18(17)14-19)25(30)22-15-21(22)20-8-4-5-9-23(20)26/h4-5,8-14,21-22H,2-3,6-7,15-16H2,1H3/t21-,22+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142111455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).