(2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide

C25H25FN4O2 — CID 100657682

IUPAC(2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C25H25FN4O2/c26-22-15-21(17-27-18-22)25(32)30-13-11-29(12-14-30)23(20-9-5-2-6-10-20)24(31)28-16-19-7-3-1-4-8-19/h1-10,15,17-18,23H,11-14,16H2,(H,28,31)/t23-/m0/s1
InChIKeyUSEHZZRQJFLIHQ-QHCPKHFHSA-N
MW432.50 g/mol
LogP3.04
Rot. Bonds6

About (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide

(2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 100657682) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID100657682
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name(2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C25H25FN4O2/c26-22-15-21(17-27-18-22)25(32)30-13-11-29(12-14-30)23(20-9-5-2-6-10-20)24(31)28-16-19-7-3-1-4-8-19/h1-10,15,17-18,23H,11-14,16H2,(H,28,31)/t23-/m0/s1
InChIKeyUSEHZZRQJFLIHQ-QHCPKHFHSA-N
XLogP3.04
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 100670957
5-(4-acetylpiperazine-1-carbonyl)-N-benzylpyridine-3-carboxamide
CID 109104756
N-benzyl-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930531
(4-benzylsulfonylpiperidin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 119105563
[5-(benzylamino)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109231816
N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104407
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
azepan-1-yl-[5-(benzylamino)-3-pyridinyl]methanone
CID 109231844
[5-(benzylamino)-3-pyridinyl]-(4-benzylpiperazin-1-yl)methanone
CID 109231814
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]pentanenitrile
CID 104785831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide (CID 100657682) is (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide is O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cncc(F)c2)CC1.
What is the InChIKey of (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is USEHZZRQJFLIHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25FN4O2/c26-22-15-21(17-27-18-22)25(32)30-13-11-29(12-14-30)23(20-9-5-2-6-10-20)24(31)28-16-19-7-3-1-4-8-19/h1-10,15,17-18,23H,11-14,16H2,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide?
(2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 432.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 100657682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).