(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide

C29H27FN2O — CID 132568184

IUPAC(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide
SMILESNCc1ccc(CNC(=O)[C@](F)(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H27FN2O/c30-29(19-22-7-3-1-4-8-22,28(33)32-21-24-13-11-23(20-31)12-14-24)27-17-15-26(16-18-27)25-9-5-2-6-10-25/h1-18H,19-21,31H2,(H,32,33)/t29-/m0/s1
InChIKeyBMSUQJATLBZTJI-LJAQVGFWSA-N
MW438.55 g/mol
LogP5.54
Rot. Bonds8

About (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide

(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide (PubChem CID 132568184) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide
PubChem CID132568184
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide
SMILESNCc1ccc(CNC(=O)[C@](F)(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H27FN2O/c30-29(19-22-7-3-1-4-8-22,28(33)32-21-24-13-11-23(20-31)12-14-24)27-17-15-26(16-18-27)25-9-5-2-6-10-25/h1-18H,19-21,31H2,(H,32,33)/t29-/m0/s1
InChIKeyBMSUQJATLBZTJI-LJAQVGFWSA-N
XLogP5.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide
CID 71584523
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
1,1,2-trifluoroethyl N-[(4-phenylphenyl)methyl]carbamate
CID 157060389
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-benzyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 4525398
[4-(1,1-difluoro-2-oxopropyl)phenyl]methylcarbamic acid
CID 134309125
2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612
2-chloro-N-[[4-(4-phenylphenyl)phenyl]methyl]acetamide
CID 146595387
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
CID 159927010
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide?
The IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide (CID 132568184) is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide?
The canonical SMILES for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide is NCc1ccc(CNC(=O)[C@](F)(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide?
The InChIKey is BMSUQJATLBZTJI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN2O/c30-29(19-22-7-3-1-4-8-22,28(33)32-21-24-13-11-23(20-31)12-14-24)27-17-15-26(16-18-27)25-9-5-2-6-10-25/h1-18H,19-21,31H2,(H,32,33)/t29-/m0/s1.
What are the key properties of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide?
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide has a molecular weight of 438.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-3-phenyl-2-(4-phenylphenyl)propanamide is sourced from PubChem (CID 132568184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).