[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate

C22H21ClF6N2O4S — CID 87727068

IUPAC[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCCC[C@H]1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C22H21ClF6N2O4S/c1-31-11-3-2-10-17(31)19(13-6-4-7-14(12-13)35-36(33,34)22(27,28)29)30-20(32)15-8-5-9-16(18(15)23)21(24,25)26/h4-9,12,17,19H,2-3,10-11H2,1H3,(H,30,32)/t17-,19?/m0/s1
InChIKeyJNHJVLYSUQYTSM-KKFHFHRHSA-N
MW558.93 g/mol
LogP5.54
Rot. Bonds6

About [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate

[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87727068) has the molecular formula C22H21ClF6N2O4S and a molecular weight of 558.93 g/mol. Its IUPAC name is [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID87727068
Molecular FormulaC22H21ClF6N2O4S
Molecular Weight558.93 g/mol
Exact Mass558.08
IUPAC Name[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCCC[C@H]1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C22H21ClF6N2O4S/c1-31-11-3-2-10-17(31)19(13-6-4-7-14(12-13)35-36(33,34)22(27,28)29)30-20(32)15-8-5-9-16(18(15)23)21(24,25)26/h4-9,12,17,19H,2-3,10-11H2,1H3,(H,30,32)/t17-,19?/m0/s1
InChIKeyJNHJVLYSUQYTSM-KKFHFHRHSA-N
XLogP5.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1-methylpiperidin-2-yl)-thiophen-3-ylmethyl]-3-(trifluoromethyl)benzamide
CID 11408387
[5-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-2-methylphenyl] trifluoromethanesulfonate
CID 87727288
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24762225
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24984601
2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
CID 24984765
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69104903
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
CID 11339141
2-chloro-N-[(1,2-dimethylpiperidin-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 68502805
N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide
CID 24984434

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate (CID 87727068) is [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate is CN1CCCC[C@H]1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is JNHJVLYSUQYTSM-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H21ClF6N2O4S/c1-31-11-3-2-10-17(31)19(13-6-4-7-14(12-13)35-36(33,34)22(27,28)29)30-20(32)15-8-5-9-16(18(15)23)21(24,25)26/h4-9,12,17,19H,2-3,10-11H2,1H3,(H,30,32)/t17-,19?/m0/s1.
What are the key properties of [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 558.93 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87727068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).