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

C27H32ClFN2O3 — CID 160840217

IUPAC2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
SMILESCc1cc(F)cc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCCO4)[C@@H](C)C3)c2C)c1
InChIInChI=1S/C27H32ClFN2O3/c1-17-9-21(13-24(29)10-17)25(32)14-20-11-23(28)12-22(19(20)3)16-30-6-7-31(18(2)15-30)27(33)26-5-4-8-34-26/h9-13,18,26H,4-8,14-16H2,1-3H3/t18-,26+/m0/s1
InChIKeySHXVDGNSWGMEID-HFJWLAOPSA-N
MW487.02 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 160840217) has the molecular formula C27H32ClFN2O3 and a molecular weight of 487.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
PubChem CID160840217
Molecular FormulaC27H32ClFN2O3
Molecular Weight487.02 g/mol
Exact Mass486.21
IUPAC Name2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
SMILESCc1cc(F)cc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCCO4)[C@@H](C)C3)c2C)c1
InChIInChI=1S/C27H32ClFN2O3/c1-17-9-21(13-24(29)10-17)25(32)14-20-11-23(28)12-22(19(20)3)16-30-6-7-31(18(2)15-30)27(33)26-5-4-8-34-26/h9-13,18,26H,4-8,14-16H2,1-3H3/t18-,26+/m0/s1
InChIKeySHXVDGNSWGMEID-HFJWLAOPSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 126744668
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
CID 118550171
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118542577
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-methylbenzamide
CID 118550191
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 160514851
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
CID 146893166
tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)cc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCCO4)[C@@H](C)C3)c2C)c1.
What is the InChIKey of 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?
The InChIKey is SHXVDGNSWGMEID-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H32ClFN2O3/c1-17-9-21(13-24(29)10-17)25(32)14-20-11-23(28)12-22(19(20)3)16-30-6-7-31(18(2)15-30)27(33)26-5-4-8-34-26/h9-13,18,26H,4-8,14-16H2,1-3H3/t18-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.02 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160840217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).