2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone

C26H31ClFN3O3 — CID 160509986

IUPAC2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone
SMILESCc1c(CC(=O)c2cncc(F)c2)cc(Cl)cc1CN1CCN(C(=O)[C@H]2CCCOC2)[C@@H](C)C1
InChIInChI=1S/C26H31ClFN3O3/c1-17-14-30(5-6-31(17)26(33)19-4-3-7-34-16-19)15-22-9-23(27)8-20(18(22)2)11-25(32)21-10-24(28)13-29-12-21/h8-10,12-13,17,19H,3-7,11,14-16H2,1-2H3/t17-,19-/m0/s1
InChIKeyQSXOMPMLIBSWLD-HKUYNNGSSA-N
MW488.00 g/mol
LogP4.07
Rot. Bonds6

About 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone

2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone (PubChem CID 160509986) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone
PubChem CID160509986
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone
SMILESCc1c(CC(=O)c2cncc(F)c2)cc(Cl)cc1CN1CCN(C(=O)[C@H]2CCCOC2)[C@@H](C)C1
InChIInChI=1S/C26H31ClFN3O3/c1-17-14-30(5-6-31(17)26(33)19-4-3-7-34-16-19)15-22-9-23(27)8-20(18(22)2)11-25(32)21-10-24(28)13-29-12-21/h8-10,12-13,17,19H,3-7,11,14-16H2,1-2H3/t17-,19-/m0/s1
InChIKeyQSXOMPMLIBSWLD-HKUYNNGSSA-N
XLogP4.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
CID 118550168
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
CID 160840217
2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 160514851
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 158293963
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
CID 90204998
N-[5-chloro-2-methyl-3-[[3-methyl-4-(oxane-3-carbonyl)piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744692
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone
CID 161444414
1-(5,6-dimethyl-3-pyridinyl)-2-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 162064825
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
CID 118544588
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone (CID 160509986) is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone is Cc1c(CC(=O)c2cncc(F)c2)cc(Cl)cc1CN1CCN(C(=O)[C@H]2CCCOC2)[C@@H](C)C1.
What is the InChIKey of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone?
The InChIKey is QSXOMPMLIBSWLD-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-17-14-30(5-6-31(17)26(33)19-4-3-7-34-16-19)15-22-9-23(27)8-20(18(22)2)11-25(32)21-10-24(28)13-29-12-21/h8-10,12-13,17,19H,3-7,11,14-16H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone?
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone has a molecular weight of 488.00 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone is sourced from PubChem (CID 160509986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).