4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide

C22H22ClFN4O3 — CID 146493298

IUPAC4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide
SMILESC=C(CC[C@H]1C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C22H22ClFN4O3/c1-13-3-6-15(7-4-13)11-27-18(8-5-14(2)20(25)30)22(31)28(12-19(27)29)21-17(24)9-16(23)10-26-21/h3-4,6-7,9-10,18H,2,5,8,11-12H2,1H3,(H2,25,30)/t18-/m0/s1
InChIKeyXKVNXBUHYLSLQB-SFHVURJKSA-N
MW444.89 g/mol
LogP2.75
Rot. Bonds7

About 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide

4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide (PubChem CID 146493298) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide.

Molecular Properties

Compound Name4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide
PubChem CID146493298
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide
SMILESC=C(CC[C@H]1C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C22H22ClFN4O3/c1-13-3-6-15(7-4-13)11-27-18(8-5-14(2)20(25)30)22(31)28(12-19(27)29)21-17(24)9-16(23)10-26-21/h3-4,6-7,9-10,18H,2,5,8,11-12H2,1H3,(H2,25,30)/t18-/m0/s1
InChIKeyXKVNXBUHYLSLQB-SFHVURJKSA-N
XLogP2.75
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide?
The IUPAC name of 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide (CID 146493298) is 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide.
What is the SMILES notation for 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide?
The canonical SMILES for 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide is C=C(CC[C@H]1C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C)cc1)C(N)=O.
What is the InChIKey of 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide?
The InChIKey is XKVNXBUHYLSLQB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13-3-6-15(7-4-13)11-27-18(8-5-14(2)20(25)30)22(31)28(12-19(27)29)21-17(24)9-16(23)10-26-21/h3-4,6-7,9-10,18H,2,5,8,11-12H2,1H3,(H2,25,30)/t18-/m0/s1.
What are the key properties of 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide?
4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide has a molecular weight of 444.89 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-3,6-dioxopiperazin-2-yl]-2-methylidenebutanamide is sourced from PubChem (CID 146493298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).