[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

C25H26N4O2 — CID 51897007

IUPAC[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2/c30-24(21-8-6-19(7-9-21)17-27-11-10-26-18-27)28-12-14-29(15-13-28)25(31)23-16-22(23)20-4-2-1-3-5-20/h1-11,18,22-23H,12-17H2/t22-,23+/m1/s1
InChIKeyNYWCRDXRAFTMRN-PKTZIBPZSA-N
MW414.51 g/mol
LogP3.02
Rot. Bonds5

About [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (PubChem CID 51897007) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
PubChem CID51897007
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2/c30-24(21-8-6-19(7-9-21)17-27-11-10-26-18-27)28-12-14-29(15-13-28)25(31)23-16-22(23)20-4-2-1-3-5-20/h1-11,18,22-23H,12-17H2/t22-,23+/m1/s1
InChIKeyNYWCRDXRAFTMRN-PKTZIBPZSA-N
XLogP3.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 43924627
N-[4-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 51896804
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-N-phenylacetamide
CID 55718532
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
[4-(imidazol-1-ylmethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346774
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
[4-(imidazol-1-ylmethyl)phenyl]-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560553
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55719379
methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate
CID 55718655
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55719266

Frequently Asked Questions

What is the IUPAC name of [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (CID 51897007) is [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is O=C(c1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is NYWCRDXRAFTMRN-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-24(21-8-6-19(7-9-21)17-27-11-10-26-18-27)28-12-14-29(15-13-28)25(31)23-16-22(23)20-4-2-1-3-5-20/h1-11,18,22-23H,12-17H2/t22-,23+/m1/s1.
What are the key properties of [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 51897007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).