trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide

C25H29ClN4O2 — CID 44573119

About trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 44573119) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 44573119
• Molecular Formula: C25H29ClN4O2
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.20
• IUPAC Name: trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
• SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C25H29ClN4O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-8-7-18(26)13-22(23)28-25(30)32/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)/t16-,20-,21+/m0/s1
• InChIKey: JPNXEMBKUUKKCS-ORYQWCPZSA-N
• XLogP: 3.93
• TPSA: 70.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 44573119) is trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide is C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.

What is the InChIKey of trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is JPNXEMBKUUKKCS-ORYQWCPZSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-8-7-18(26)13-22(23)28-25(30)32/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)/t16-,20-,21+/m0/s1.

What are the key properties of trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 44573119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).