N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide

C23H23BrClF3N2O — CID 69184633

IUPACN-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide
SMILESC=CCN1CCCC[C@H]1C(NC(=O)c1cccc(Cl)c1C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C23H23BrClF3N2O/c1-2-12-30-13-4-3-11-19(30)21(15-7-5-8-16(24)14-15)29-22(31)17-9-6-10-18(25)20(17)23(26,27)28/h2,5-10,14,19,21H,1,3-4,11-13H2,(H,29,31)/t19-,21?/m0/s1
InChIKeySLVAAJJIDZICEQ-ZQRQZVKFSA-N
MW515.80 g/mol
LogP6.63
Rot. Bonds6

About N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide

N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide (PubChem CID 69184633) has the molecular formula C23H23BrClF3N2O and a molecular weight of 515.80 g/mol. Its IUPAC name is N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide
PubChem CID69184633
Molecular FormulaC23H23BrClF3N2O
Molecular Weight515.80 g/mol
Exact Mass514.06
IUPAC NameN-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide
SMILESC=CCN1CCCC[C@H]1C(NC(=O)c1cccc(Cl)c1C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C23H23BrClF3N2O/c1-2-12-30-13-4-3-11-19(30)21(15-7-5-8-16(24)14-15)29-22(31)17-9-6-10-18(25)20(17)23(26,27)28/h2,5-10,14,19,21H,1,3-4,11-13H2,(H,29,31)/t19-,21?/m0/s1
InChIKeySLVAAJJIDZICEQ-ZQRQZVKFSA-N
XLogP6.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ssr-504734
CID 9954540
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
N-methyl-SSR504734
CID 11704260
N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 46852465
2-chloro-N-(1-propan-2-ylpiperidin-4-yl)-6-(trifluoromethyl)benzamide
CID 155522266
N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(trifluoromethyl)benzamide
CID 23723471
2-(3-chlorophenyl)-6-fluoro-N-[(4-fluoropiperidin-4-yl)methyl]benzamide
CID 46891144
3-bromo-5-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 122195645
N-[2-(4-Chloro-phenyl)-2-(4,4-difluoro-piperidin-1-yl)-ethyl]-2,3-dimethyl-benzamide
CID 73671883
N-[2-(4-Chloro-phenyl)-2-(4,4-difluoro-piperidin-1-yl)-ethyl]-2-methyl-benzamide
CID 73673676
2-chloro-N-[(R)-phenyl-[(2R)-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 12087488
5-bromo-2-fluoro-N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 45885115

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide (CID 69184633) is N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide is C=CCN1CCCC[C@H]1C(NC(=O)c1cccc(Cl)c1C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide?
The InChIKey is SLVAAJJIDZICEQ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H23BrClF3N2O/c1-2-12-30-13-4-3-11-19(30)21(15-7-5-8-16(24)14-15)29-22(31)17-9-6-10-18(25)20(17)23(26,27)28/h2,5-10,14,19,21H,1,3-4,11-13H2,(H,29,31)/t19-,21?/m0/s1.
What are the key properties of N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide?
N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide has a molecular weight of 515.80 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 69184633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).