N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H30F3IN4O4 — CID 53469891

IUPACN-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29IN4O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,20?,21?;/m0./s1
InChIKeyAKVUDUUWSKJJDO-MMQVEWNASA-N
MW658.46 g/mol
LogP4.51
Rot. Bonds6

About N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53469891) has the molecular formula C27H30F3IN4O4 and a molecular weight of 658.46 g/mol. Its IUPAC name is N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53469891
Molecular FormulaC27H30F3IN4O4
Molecular Weight658.46 g/mol
Exact Mass658.13
IUPAC NameN-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29IN4O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,20?,21?;/m0./s1
InChIKeyAKVUDUUWSKJJDO-MMQVEWNASA-N
XLogP4.51
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.46
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53469891) is N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)C1CC1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AKVUDUUWSKJJDO-MMQVEWNASA-N. The full InChI is InChI=1S/C25H29IN4O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,20?,21?;/m0./s1.
What are the key properties of N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 658.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53469891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).