N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C29H32N6O3 — CID 90519401

IUPACN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCCN(c2cc(-c3ccccc3)ncn2)C1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C29H32N6O3/c36-27(21-10-12-24(13-11-21)34-29(38)22-8-9-22)30-14-15-31-28(37)23-7-4-16-35(18-23)26-17-25(32-19-33-26)20-5-2-1-3-6-20/h1-3,5-6,10-13,17,19,22-23H,4,7-9,14-16,18H2,(H,30,36)(H,31,37)(H,34,38)
InChIKeyHSKOCZCIUADGFP-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.25
Rot. Bonds9

About N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90519401) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID90519401
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCCN(c2cc(-c3ccccc3)ncn2)C1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C29H32N6O3/c36-27(21-10-12-24(13-11-21)34-29(38)22-8-9-22)30-14-15-31-28(37)23-7-4-16-35(18-23)26-17-25(32-19-33-26)20-5-2-1-3-6-20/h1-3,5-6,10-13,17,19,22-23H,4,7-9,14-16,18H2,(H,30,36)(H,31,37)(H,34,38)
InChIKeyHSKOCZCIUADGFP-UHFFFAOYSA-N
XLogP3.25
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519659
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519241
N-(oxolan-2-ylmethyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519154
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide
CID 90519662
N-phenyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062015
N-(4-methyl-2-pyridinyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519369
N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519386
N-(2,5-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519275

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90519401) is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(NCCNC(=O)C1CCCN(c2cc(-c3ccccc3)ncn2)C1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is HSKOCZCIUADGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-27(21-10-12-24(13-11-21)34-29(38)22-8-9-22)30-14-15-31-28(37)23-7-4-16-35(18-23)26-17-25(32-19-33-26)20-5-2-1-3-6-20/h1-3,5-6,10-13,17,19,22-23H,4,7-9,14-16,18H2,(H,30,36)(H,31,37)(H,34,38).
What are the key properties of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).