N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide

C25H28N4O — CID 134803452

IUPACN-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C25H28N4O/c30-25(28-14-4-8-20-6-2-1-3-7-20)24-9-5-15-29(24)18-21-10-12-22(13-11-21)23-16-26-19-27-17-23/h1-3,6-7,10-13,16-17,19,24H,4-5,8-9,14-15,18H2,(H,28,30)
InChIKeyIKOYFPQGPLYABI-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.86
Rot. Bonds8

About N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide

N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 134803452) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID134803452
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C25H28N4O/c30-25(28-14-4-8-20-6-2-1-3-7-20)24-9-5-15-29(24)18-21-10-12-22(13-11-21)23-16-26-19-27-17-23/h1-3,6-7,10-13,16-17,19,24H,4-5,8-9,14-15,18H2,(H,28,30)
InChIKeyIKOYFPQGPLYABI-UHFFFAOYSA-N
XLogP3.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799012
N-methyl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799284
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801397
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
(2R)-1-benzyl-N-[2-(2H-tetrazol-5-yl)ethyl]piperidine-2-carboxamide
CID 124758816
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
1-benzyl-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 51098589
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960
1-benzyl-N-(3-piperazin-1-ylpropyl)piperidine-2-carboxamide;dihydrochloride
CID 119393584
1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 60579538
3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 125118795

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 134803452) is N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCCCc1ccccc1)C1CCCN1Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IKOYFPQGPLYABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c30-25(28-14-4-8-20-6-2-1-3-7-20)24-9-5-15-29(24)18-21-10-12-22(13-11-21)23-16-26-19-27-17-23/h1-3,6-7,10-13,16-17,19,24H,4-5,8-9,14-15,18H2,(H,28,30).
What are the key properties of N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134803452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).