[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate

C25H25ClF6N2O4S — CID 87727288

IUPAC[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate
SMILESC=CCN1CCCC[C@H]1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H25ClF6N2O4S/c1-3-12-34-13-5-4-9-19(34)22(33-23(35)17-7-6-8-18(21(17)26)24(27,28)29)16-11-10-15(2)20(14-16)38-39(36,37)25(30,31)32/h3,6-8,10-11,14,19,22H,1,4-5,9,12-13H2,2H3,(H,33,35)/t19-,22?/m0/s1
InChIKeyOIPUHJOLRMUCMF-YDNXMHBPSA-N
MW598.99 g/mol
LogP6.41
Rot. Bonds8

About [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate

[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 87727288) has the molecular formula C25H25ClF6N2O4S and a molecular weight of 598.99 g/mol. Its IUPAC name is [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate
PubChem CID87727288
Molecular FormulaC25H25ClF6N2O4S
Molecular Weight598.99 g/mol
Exact Mass598.11
IUPAC Name[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate
SMILESC=CCN1CCCC[C@H]1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H25ClF6N2O4S/c1-3-12-34-13-5-4-9-19(34)22(33-23(35)17-7-6-8-18(21(17)26)24(27,28)29)16-11-10-15(2)20(14-16)38-39(36,37)25(30,31)32/h3,6-8,10-11,14,19,22H,1,4-5,9,12-13H2,2H3,(H,33,35)/t19-,22?/m0/s1
InChIKeyOIPUHJOLRMUCMF-YDNXMHBPSA-N
XLogP6.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate (CID 87727288) is [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate is C=CCN1CCCC[C@H]1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is OIPUHJOLRMUCMF-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H25ClF6N2O4S/c1-3-12-34-13-5-4-9-19(34)22(33-23(35)17-7-6-8-18(21(17)26)24(27,28)29)16-11-10-15(2)20(14-16)38-39(36,37)25(30,31)32/h3,6-8,10-11,14,19,22H,1,4-5,9,12-13H2,2H3,(H,33,35)/t19-,22?/m0/s1.
What are the key properties of [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate?
[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 598.99 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87727288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).