N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide

C29H33FN4O — CID 137422540

IUPACN-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2CCC(F)(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33FN4O/c30-29(20-32-27-18-24(27)22-6-2-1-3-7-22)14-16-34(17-15-29)19-21-10-12-23(13-11-21)28(35)33-26-9-5-4-8-25(26)31/h1-13,24,27,32H,14-20,31H2,(H,33,35)/t24-,27+/m0/s1
InChIKeyRGNBDAYVFLPCOT-RPLLCQBOSA-N
MW472.61 g/mol
LogP4.97
Rot. Bonds8

About N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (PubChem CID 137422540) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
PubChem CID137422540
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC NameN-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2CCC(F)(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33FN4O/c30-29(20-32-27-18-24(27)22-6-2-1-3-7-22)14-16-34(17-15-29)19-21-10-12-23(13-11-21)28(35)33-26-9-5-4-8-25(26)31/h1-13,24,27,32H,14-20,31H2,(H,33,35)/t24-,27+/m0/s1
InChIKeyRGNBDAYVFLPCOT-RPLLCQBOSA-N
XLogP4.97
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 169179893
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 175752368
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 130453600
4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide
CID 163704417
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (CID 137422540) is N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN2CCC(F)(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The InChIKey is RGNBDAYVFLPCOT-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H33FN4O/c30-29(20-32-27-18-24(27)22-6-2-1-3-7-22)14-16-34(17-15-29)19-21-10-12-23(13-11-21)28(35)33-26-9-5-4-8-25(26)31/h1-13,24,27,32H,14-20,31H2,(H,33,35)/t24-,27+/m0/s1.
What are the key properties of N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 137422540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).