trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

C25H30N4O2 — CID 53469953

IUPACtrans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1c(=O)n(C2CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-27-22-9-5-6-10-23(22)29(25(27)31)19-11-14-28(15-12-19)16-13-26-24(30)21-17-20(21)18-7-3-2-4-8-18/h2-10,19-21H,11-17H2,1H3,(H,26,30)/t20-,21+/m1/s1
InChIKeyVBRFIWZQXWJITJ-RTWAWAEBSA-N
MW418.54 g/mol
LogP2.90
Rot. Bonds6

About trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 53469953) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID53469953
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Nametrans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1c(=O)n(C2CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-27-22-9-5-6-10-23(22)29(25(27)31)19-11-14-28(15-12-19)16-13-26-24(30)21-17-20(21)18-7-3-2-4-8-18/h2-10,19-21H,11-17H2,1H3,(H,26,30)/t20-,21+/m1/s1
InChIKeyVBRFIWZQXWJITJ-RTWAWAEBSA-N
XLogP2.90
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (CID 53469953) is trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is Cn1c(=O)n(C2CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is VBRFIWZQXWJITJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-27-22-9-5-6-10-23(22)29(25(27)31)19-11-14-28(15-12-19)16-13-26-24(30)21-17-20(21)18-7-3-2-4-8-18/h2-10,19-21H,11-17H2,1H3,(H,26,30)/t20-,21+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 53469953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).