3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one

C22H23Cl2F3N2O2S — CID 166723737

IUPAC3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCC1[C@H](C)N(C(=O)c2ccc(SCC(=O)C(F)(F)F)c(Cl)c2)CCN1[C@H]1C=C(Cl)C=CC1
InChIInChI=1S/C22H23Cl2F3N2O2S/c1-13-14(2)29(9-8-28(13)17-5-3-4-16(23)11-17)21(31)15-6-7-19(18(24)10-15)32-12-20(30)22(25,26)27/h3-4,6-7,10-11,13-14,17H,5,8-9,12H2,1-2H3/t13?,14-,17+/m0/s1
InChIKeyCXBDXXQYTDTPIC-XLGXCUCASA-N
MW507.41 g/mol
LogP5.55
Rot. Bonds5

About 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one

3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 166723737) has the molecular formula C22H23Cl2F3N2O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID166723737
Molecular FormulaC22H23Cl2F3N2O2S
Molecular Weight507.41 g/mol
Exact Mass506.08
IUPAC Name3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCC1[C@H](C)N(C(=O)c2ccc(SCC(=O)C(F)(F)F)c(Cl)c2)CCN1[C@H]1C=C(Cl)C=CC1
InChIInChI=1S/C22H23Cl2F3N2O2S/c1-13-14(2)29(9-8-28(13)17-5-3-4-16(23)11-17)21(31)15-6-7-19(18(24)10-15)32-12-20(30)22(25,26)27/h3-4,6-7,10-11,13-14,17H,5,8-9,12H2,1-2H3/t13?,14-,17+/m0/s1
InChIKeyCXBDXXQYTDTPIC-XLGXCUCASA-N
XLogP5.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one (CID 166723737) is 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one is CC1[C@H](C)N(C(=O)c2ccc(SCC(=O)C(F)(F)F)c(Cl)c2)CCN1[C@H]1C=C(Cl)C=CC1.
What is the InChIKey of 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is CXBDXXQYTDTPIC-XLGXCUCASA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O2S/c1-13-14(2)29(9-8-28(13)17-5-3-4-16(23)11-17)21(31)15-6-7-19(18(24)10-15)32-12-20(30)22(25,26)27/h3-4,6-7,10-11,13-14,17H,5,8-9,12H2,1-2H3/t13?,14-,17+/m0/s1.
What are the key properties of 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one?
3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 507.41 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 166723737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).