4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C25H27FN4O — CID 53345696

IUPAC4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESN[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN4O/c26-21-11-13-22(14-12-21)28-25(31)30-17-15-29(16-18-30)24(20-9-5-2-6-10-20)23(27)19-7-3-1-4-8-19/h1-14,23-24H,15-18,27H2,(H,28,31)/t23-,24+/m0/s1
InChIKeyACEXURDECILLOG-BJKOFHAPSA-N
MW418.52 g/mol
LogP4.42
Rot. Bonds5

About 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 53345696) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID53345696
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESN[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN4O/c26-21-11-13-22(14-12-21)28-25(31)30-17-15-29(16-18-30)24(20-9-5-2-6-10-20)23(27)19-7-3-1-4-8-19/h1-14,23-24H,15-18,27H2,(H,28,31)/t23-,24+/m0/s1
InChIKeyACEXURDECILLOG-BJKOFHAPSA-N
XLogP4.42
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-benzoylpiperazine-1-carboxamide
CID 45254237
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 53346018
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 31540480
1-[4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 53346023
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
N-(4-fluorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519710
N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821
4-[bis(4-fluorophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 4988040
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2822264
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 53345696) is 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is N[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is ACEXURDECILLOG-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H27FN4O/c26-21-11-13-22(14-12-21)28-25(31)30-17-15-29(16-18-30)24(20-9-5-2-6-10-20)23(27)19-7-3-1-4-8-19/h1-14,23-24H,15-18,27H2,(H,28,31)/t23-,24+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 53345696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).