N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide

C28H29F4N3O4S2 — CID 87059190

IUPACN-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
SMILESCC(=O)N(C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H29F4N3O4S2/c1-19(36)35(23-13-9-21(29)10-14-23)18-24-17-33(41(38,39)26-6-4-3-5-25(26)40)15-16-34(24)22-11-7-20(8-12-22)27(2,37)28(30,31)32/h3-4,6-14,24,37H,5,15-18H2,1-2H3/t24-,27-/m1/s1
InChIKeyDNUCNHWPGCUJOO-SHQCIBLASA-N
MW611.68 g/mol
LogP4.68
Rot. Bonds7

About N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide

N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide (PubChem CID 87059190) has the molecular formula C28H29F4N3O4S2 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
PubChem CID87059190
Molecular FormulaC28H29F4N3O4S2
Molecular Weight611.68 g/mol
Exact Mass611.15
IUPAC NameN-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
SMILESCC(=O)N(C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H29F4N3O4S2/c1-19(36)35(23-13-9-21(29)10-14-23)18-24-17-33(41(38,39)26-6-4-3-5-25(26)40)15-16-34(24)22-11-7-20(8-12-22)27(2,37)28(30,31)32/h3-4,6-14,24,37H,5,15-18H2,1-2H3/t24-,27-/m1/s1
InChIKeyDNUCNHWPGCUJOO-SHQCIBLASA-N
XLogP4.68
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide (CID 87059190) is N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide is CC(=O)N(C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide?
The InChIKey is DNUCNHWPGCUJOO-SHQCIBLASA-N. The full InChI is InChI=1S/C28H29F4N3O4S2/c1-19(36)35(23-13-9-21(29)10-14-23)18-24-17-33(41(38,39)26-6-4-3-5-25(26)40)15-16-34(24)22-11-7-20(8-12-22)27(2,37)28(30,31)32/h3-4,6-14,24,37H,5,15-18H2,1-2H3/t24-,27-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide?
N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide has a molecular weight of 611.68 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide is sourced from PubChem (CID 87059190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).