(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide

C29H39FN4O2 — CID 90018086

IUPAC(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide
SMILESCN(c1ccc(-c2ccccc2C(=O)NC(=O)[C@H]2CCCCN2)cc1)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C29H39FN4O2/c1-29(2,30)20-34-18-15-23(16-19-34)33(3)22-13-11-21(12-14-22)24-8-4-5-9-25(24)27(35)32-28(36)26-10-6-7-17-31-26/h4-5,8-9,11-14,23,26,31H,6-7,10,15-20H2,1-3H3,(H,32,35,36)/t26-/m1/s1
InChIKeyLLCHHKSWJVALNI-AREMUKBSSA-N
MW494.66 g/mol
LogP4.40
Rot. Bonds7

About (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide

(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide (PubChem CID 90018086) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide
PubChem CID90018086
Molecular FormulaC29H39FN4O2
Molecular Weight494.66 g/mol
Exact Mass494.31
IUPAC Name(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide
SMILESCN(c1ccc(-c2ccccc2C(=O)NC(=O)[C@H]2CCCCN2)cc1)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C29H39FN4O2/c1-29(2,30)20-34-18-15-23(16-19-34)33(3)22-13-11-21(12-14-22)24-8-4-5-9-25(24)27(35)32-28(36)26-10-6-7-17-31-26/h4-5,8-9,11-14,23,26,31H,6-7,10,15-20H2,1-3H3,(H,32,35,36)/t26-/m1/s1
InChIKeyLLCHHKSWJVALNI-AREMUKBSSA-N
XLogP4.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide with MolForge

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Related Compounds

Balicatib
CID 10201696
1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
Darenzepine
CID 9819661
(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 9798466
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11439016
4-{[4-(acetylamino)phenyl][1-(4-fluorobenzyl)piperidin 4 ylidene]methyl}-N,N-diethylbenzamide
CID 11283686
2-methyl-N-((1-(4-phenylpiperazin-1-yl)cyclohexyl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 71625847
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
CID 126483567
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
CID 126483601
N-[2-[4-(4-Methylphenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788870

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide (CID 90018086) is (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide is CN(c1ccc(-c2ccccc2C(=O)NC(=O)[C@H]2CCCCN2)cc1)C1CCN(CC(C)(C)F)CC1.
What is the InChIKey of (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide?
The InChIKey is LLCHHKSWJVALNI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H39FN4O2/c1-29(2,30)20-34-18-15-23(16-19-34)33(3)22-13-11-21(12-14-22)24-8-4-5-9-25(24)27(35)32-28(36)26-10-6-7-17-31-26/h4-5,8-9,11-14,23,26,31H,6-7,10,15-20H2,1-3H3,(H,32,35,36)/t26-/m1/s1.
What are the key properties of (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide?
(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 90018086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).