N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide

C24H32FN5O2 — CID 129125028

IUPACN-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCNC1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1cnc[nH]1
InChIInChI=1S/C24H32FN5O2/c25-18-9-7-17(8-10-18)19-14-21(19)27-11-3-2-6-20(24(32)30-12-4-1-5-13-30)29-23(31)22-15-26-16-28-22/h7-10,15-16,19-21,27H,1-6,11-14H2,(H,26,28)(H,29,31)/t19-,20-,21?/m0/s1
InChIKeyXZSNUBSNNFUJJV-AHTKWCMKSA-N
MW441.55 g/mol
LogP2.98
Rot. Bonds10

About N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide

N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide (PubChem CID 129125028) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide
PubChem CID129125028
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC NameN-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCNC1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1cnc[nH]1
InChIInChI=1S/C24H32FN5O2/c25-18-9-7-17(8-10-18)19-14-21(19)27-11-3-2-6-20(24(32)30-12-4-1-5-13-30)29-23(31)22-15-26-16-28-22/h7-10,15-16,19-21,27H,1-6,11-14H2,(H,26,28)(H,29,31)/t19-,20-,21?/m0/s1
InChIKeyXZSNUBSNNFUJJV-AHTKWCMKSA-N
XLogP2.98
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide (CID 129125028) is N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide is O=C(N[C@@H](CCCCNC1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1cnc[nH]1.
What is the InChIKey of N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide?
The InChIKey is XZSNUBSNNFUJJV-AHTKWCMKSA-N. The full InChI is InChI=1S/C24H32FN5O2/c25-18-9-7-17(8-10-18)19-14-21(19)27-11-3-2-6-20(24(32)30-12-4-1-5-13-30)29-23(31)22-15-26-16-28-22/h7-10,15-16,19-21,27H,1-6,11-14H2,(H,26,28)(H,29,31)/t19-,20-,21?/m0/s1.
What are the key properties of N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide?
N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylhexan-2-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 129125028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).